3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide

C11H9N5O5 — CID 2834294

IUPAC3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide
SMILESCn1cnc([N+](=O)[O-])c1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9N5O5/c1-14-6-12-10(16(20)21)9(14)11(17)13-7-3-2-4-8(5-7)15(18)19/h2-6H,1H3,(H,13,17)
InChIKeyRCCVKBPRFQCVKQ-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.49
Rot. Bonds4

About 3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide

3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide (PubChem CID 2834294) has the molecular formula C11H9N5O5 and a molecular weight of 291.22 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide
PubChem CID2834294
Molecular FormulaC11H9N5O5
Molecular Weight291.22 g/mol
Exact Mass291.06
IUPAC Name3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide
SMILESCn1cnc([N+](=O)[O-])c1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9N5O5/c1-14-6-12-10(16(20)21)9(14)11(17)13-7-3-2-4-8(5-7)15(18)19/h2-6H,1H3,(H,13,17)
InChIKeyRCCVKBPRFQCVKQ-UHFFFAOYSA-N
XLogP1.49
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
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

2-anilino-9-[4-(1-piperidyl)butyl]-1H-purin-6-one
CID 135476564
2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
CID 135489188
2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one
CID 135497108
2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one
CID 135497121
2-anilino-9-[4-(diallylamino)butyl]-1H-purin-6-one
CID 135499906
N-(2-Fluoro-phenyl)-2-(2-methyl-5-nitro-imidazol-1-yl)-acetamide
CID 1080259
2-(2-methyl-4-nitro-1H-imidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 2843926
2-anilino-9-(2-methoxyethyl)-1H-purin-6-one
CID 135410306
9-Allyl-2-anilino-purin-6-ol
CID 135435444
N-[3-(acetylamino)phenyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide
CID 1203028
6-(4-Methylimidazol-1-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 10469275
9-Phenylguanine
CID 135415592

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide?
The IUPAC name of 3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide (CID 2834294) is 3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide.
What is the SMILES notation for 3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide?
The canonical SMILES for 3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide is Cn1cnc([N+](=O)[O-])c1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide?
The InChIKey is RCCVKBPRFQCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O5/c1-14-6-12-10(16(20)21)9(14)11(17)13-7-3-2-4-8(5-7)15(18)19/h2-6H,1H3,(H,13,17).
What are the key properties of 3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide?
3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide has a molecular weight of 291.22 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-(3-nitrophenyl)imidazole-4-carboxamide is sourced from PubChem (CID 2834294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).