2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile

C11H8N6O4 — CID 3850275

IUPAC2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile
SMILESCn1cnc([N+](=O)[O-])c1Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H8N6O4/c1-15-6-13-10(17(20)21)11(15)14-9-3-2-8(16(18)19)4-7(9)5-12/h2-4,6,14H,1H3
InChIKeyNVAQHNXRDDXCMF-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.85
Rot. Bonds4

About 2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile

2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile (PubChem CID 3850275) has the molecular formula C11H8N6O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile
PubChem CID3850275
Molecular FormulaC11H8N6O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile
SMILESCn1cnc([N+](=O)[O-])c1Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H8N6O4/c1-15-6-13-10(17(20)21)11(15)14-9-3-2-8(16(18)19)4-7(9)5-12/h2-4,6,14H,1H3
InChIKeyNVAQHNXRDDXCMF-UHFFFAOYSA-N
XLogP1.85
TPSA139.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 2837298
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927
2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile
CID 9282965
2-(4-bromoanilino)-5-nitrobenzonitrile
CID 17221343
5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 115500839
2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile
CID 82756888
N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281743
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
2-cyano-4-nitrophenolate
CID 15373227
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile (CID 3850275) is 2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile is Cn1cnc([N+](=O)[O-])c1Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile?
The InChIKey is NVAQHNXRDDXCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O4/c1-15-6-13-10(17(20)21)11(15)14-9-3-2-8(16(18)19)4-7(9)5-12/h2-4,6,14H,1H3.
What are the key properties of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile?
2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile has a molecular weight of 288.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 3850275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).