3-[(4-nitrophenyl)methyl]-7H-purin-6-one

C12H9N5O3 — CID 15741988

IUPAC3-[(4-nitrophenyl)methyl]-7H-purin-6-one
SMILESO=c1ncn(Cc2ccc([N+](=O)[O-])cc2)c2nc[nH]c12
InChIInChI=1S/C12H9N5O3/c18-12-10-11(14-6-13-10)16(7-15-12)5-8-1-3-9(4-2-8)17(19)20/h1-4,6-7H,5H2,(H,13,14)
InChIKeyNBDPSSNQSHELQR-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.08
Rot. Bonds3

About 3-[(4-nitrophenyl)methyl]-7H-purin-6-one

3-[(4-nitrophenyl)methyl]-7H-purin-6-one (PubChem CID 15741988) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-7H-purin-6-one.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-7H-purin-6-one
PubChem CID15741988
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name3-[(4-nitrophenyl)methyl]-7H-purin-6-one
SMILESO=c1ncn(Cc2ccc([N+](=O)[O-])cc2)c2nc[nH]c12
InChIInChI=1S/C12H9N5O3/c18-12-10-11(14-6-13-10)16(7-15-12)5-8-1-3-9(4-2-8)17(19)20/h1-4,6-7H,5H2,(H,13,14)
InChIKeyNBDPSSNQSHELQR-UHFFFAOYSA-N
XLogP1.08
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158097191
2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 174760334
7-[(4-nitrophenyl)methyl]purin-6-amine
CID 12814942
3-[(4-fluorophenyl)methyl]-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7111105
1-[(4-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 17352713
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 25326908
3-methylsulfanyl-1-(4-nitrophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135577997
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine
CID 104942316
8-(4-nitrophenyl)-1,4-dihydro-[1,2,4]triazolo[5,1-f]purin-5-one
CID 136854448
5-methyl-3-[(4-nitrophenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411090

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-7H-purin-6-one?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-7H-purin-6-one (CID 15741988) is 3-[(4-nitrophenyl)methyl]-7H-purin-6-one.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-7H-purin-6-one?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-7H-purin-6-one is O=c1ncn(Cc2ccc([N+](=O)[O-])cc2)c2nc[nH]c12.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-7H-purin-6-one?
The InChIKey is NBDPSSNQSHELQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c18-12-10-11(14-6-13-10)16(7-15-12)5-8-1-3-9(4-2-8)17(19)20/h1-4,6-7H,5H2,(H,13,14).
What are the key properties of 3-[(4-nitrophenyl)methyl]-7H-purin-6-one?
3-[(4-nitrophenyl)methyl]-7H-purin-6-one has a molecular weight of 271.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-7H-purin-6-one is sourced from PubChem (CID 15741988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).