8-amino-7-(3-nitrophenyl)-1H-purin-6-one

C11H8N6O3 — CID 137254738

IUPAC8-amino-7-(3-nitrophenyl)-1H-purin-6-one
SMILESNc1nc2nc[nH]c(=O)c2n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N6O3/c12-11-15-9-8(10(18)14-5-13-9)16(11)6-2-1-3-7(4-6)17(19)20/h1-5H,(H3,12,13,14,15,18)
InChIKeyIEIDMGDGLGWJNP-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.60
Rot. Bonds2

About 8-amino-7-(3-nitrophenyl)-1H-purin-6-one

8-amino-7-(3-nitrophenyl)-1H-purin-6-one (PubChem CID 137254738) has the molecular formula C11H8N6O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 8-amino-7-(3-nitrophenyl)-1H-purin-6-one.

Molecular Properties

Compound Name8-amino-7-(3-nitrophenyl)-1H-purin-6-one
PubChem CID137254738
Molecular FormulaC11H8N6O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name8-amino-7-(3-nitrophenyl)-1H-purin-6-one
SMILESNc1nc2nc[nH]c(=O)c2n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N6O3/c12-11-15-9-8(10(18)14-5-13-9)16(11)6-2-1-3-7(4-6)17(19)20/h1-5H,(H3,12,13,14,15,18)
InChIKeyIEIDMGDGLGWJNP-UHFFFAOYSA-N
XLogP0.60
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one
CID 137254771
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one
CID 90721926
7-nitro-10-(3-nitrophenyl)pyrimido[4,5-b]quinoline-2,4-dione
CID 3125059
3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 81488448
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
6-chloro-7-(3-nitrophenyl)purine
CID 132588085
6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide
CID 135491145
2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid
CID 28690488
6-chloro-2,8-dimethyl-7-(3-nitrophenyl)purine
CID 132588090
6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 154155220

Frequently Asked Questions

What is the IUPAC name of 8-amino-7-(3-nitrophenyl)-1H-purin-6-one?
The IUPAC name of 8-amino-7-(3-nitrophenyl)-1H-purin-6-one (CID 137254738) is 8-amino-7-(3-nitrophenyl)-1H-purin-6-one.
What is the SMILES notation for 8-amino-7-(3-nitrophenyl)-1H-purin-6-one?
The canonical SMILES for 8-amino-7-(3-nitrophenyl)-1H-purin-6-one is Nc1nc2nc[nH]c(=O)c2n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 8-amino-7-(3-nitrophenyl)-1H-purin-6-one?
The InChIKey is IEIDMGDGLGWJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O3/c12-11-15-9-8(10(18)14-5-13-9)16(11)6-2-1-3-7(4-6)17(19)20/h1-5H,(H3,12,13,14,15,18).
What are the key properties of 8-amino-7-(3-nitrophenyl)-1H-purin-6-one?
8-amino-7-(3-nitrophenyl)-1H-purin-6-one has a molecular weight of 272.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-(3-nitrophenyl)-1H-purin-6-one is sourced from PubChem (CID 137254738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).