4-nitro-N-(7H-purin-6-yl)benzamide

C12H8N6O3 — CID 5493435

IUPAC4-nitro-N-(7H-purin-6-yl)benzamide
SMILESO=C(Nc1ncnc2nc[nH]c12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8N6O3/c19-12(7-1-3-8(4-2-7)18(20)21)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17,19)
InChIKeyMAYPTSUDLAWBGU-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.51
Rot. Bonds3

About 4-nitro-N-(7H-purin-6-yl)benzamide

4-nitro-N-(7H-purin-6-yl)benzamide (PubChem CID 5493435) has the molecular formula C12H8N6O3 and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-nitro-N-(7H-purin-6-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(7H-purin-6-yl)benzamide
PubChem CID5493435
Molecular FormulaC12H8N6O3
Molecular Weight284.24 g/mol
Exact Mass284.07
IUPAC Name4-nitro-N-(7H-purin-6-yl)benzamide
SMILESO=C(Nc1ncnc2nc[nH]c12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H8N6O3/c19-12(7-1-3-8(4-2-7)18(20)21)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17,19)
InChIKeyMAYPTSUDLAWBGU-UHFFFAOYSA-N
XLogP1.51
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(7H-purin-6-yl)benzamide?
The IUPAC name of 4-nitro-N-(7H-purin-6-yl)benzamide (CID 5493435) is 4-nitro-N-(7H-purin-6-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(7H-purin-6-yl)benzamide?
The canonical SMILES for 4-nitro-N-(7H-purin-6-yl)benzamide is O=C(Nc1ncnc2nc[nH]c12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(7H-purin-6-yl)benzamide?
The InChIKey is MAYPTSUDLAWBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O3/c19-12(7-1-3-8(4-2-7)18(20)21)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17,19).
What are the key properties of 4-nitro-N-(7H-purin-6-yl)benzamide?
4-nitro-N-(7H-purin-6-yl)benzamide has a molecular weight of 284.24 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(7H-purin-6-yl)benzamide is sourced from PubChem (CID 5493435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).