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322728-22-3

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Basic Information
CAS No.: 322728-22-3
Name: 1H-PYRROLO[2,3-D]PYRIMIDIN-2(7H)-ONE
Molecular Structure:
Molecular Structure of 322728-22-3 (1H-PYRROLO[2,3-D]PYRIMIDIN-2(7H)-ONE)
Formula: C6H5N3O
Molecular Weight: 135.12
Synonyms: 1,7-Dihydro-pyrrolo[2,3-d]pyrimidin-2-one;
Density: 1.62 g/cm3
Melting Point: 255 °C (decomp)
PSA: 61.54000
LogP: 0.25120
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Specification

The 2H-Pyrrolo[2,3-d]pyrimidin-2-one,1,3-dihydro-, with the CAS registry number of 322728-22-3, is also known as 1,7-Dihydro-pyrrolo[2,3-d]pyrimidin-2-one. It belongs to the product category of Pyrimidine. Its molecular formula is C6H5N3O and molecular weight is 135.12. What's more, its systematic name is 3,7-Dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one.

Physical properties about the 2H-Pyrrolo[2,3-d]pyrimidin-2-one,1,3-dihydro- are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 6.84; (5)ACD/KOC (pH 7.4): 6.61; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 53.49 Å2; (10)Index of Refraction: 1.784; (11)Molar Refractivity: 35.1 cm3; (12)Molar Volume: 83.3 cm3; (13)Surface Tension: 70.3 dyne/cm; (14)Density: 1.62 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C/1N\C=C/2\C=C/N/C\2=N\1
(2) InChI: InChI=1/C6H5N3O/c10-6-8-3-4-1-2-7-5(4)9-6/h1-3H,(H2,7,8,9,10)
(3) InChIKey: MXQACMJEKYMFOM-UHFFFAOYAK