N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide

C16H14N4O3 — CID 18847586

IUPACN-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc[nH]c3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O3/c1-9-5-10(2)15(14(6-9)20(22)23)19-16(21)11-3-4-12-13(7-11)18-8-17-12/h3-8H,1-2H3,(H,17,18)(H,19,21)
InChIKeyMKDXURJRDNYRPV-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.34
Rot. Bonds3

About N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide

N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 18847586) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide
PubChem CID18847586
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc[nH]c3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N4O3/c1-9-5-10(2)15(14(6-9)20(22)23)19-16(21)11-3-4-12-13(7-11)18-8-17-12/h3-8H,1-2H3,(H,17,18)(H,19,21)
InChIKeyMKDXURJRDNYRPV-UHFFFAOYSA-N
XLogP3.34
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-N-(2,4-dimethyl-6-nitrophenyl)benzamide
CID 2940333
4-(3H-benzimidazole-5-carbonylamino)-3-methylbenzoic acid
CID 24702726
N-(5-fluoro-2-methylphenyl)-3H-benzimidazole-5-carboxamide
CID 43397751
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3H-benzimidazole-5-carboxamide
CID 17421337
N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686736
N-(3-acetamidophenyl)-3H-benzimidazole-5-carboxamide
CID 27259059
N-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 28739583
N-(2-bromo-6-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 107602612
N-(5-nitro-1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 75392689
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-(3-carbamoylphenyl)-3H-benzimidazole-5-carboxamide
CID 60630265
N-quinoxalin-6-yl-3H-benzimidazole-5-carboxamide
CID 110743788

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide (CID 18847586) is N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide is Cc1cc(C)c(NC(=O)c2ccc3nc[nH]c3c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is MKDXURJRDNYRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-9-5-10(2)15(14(6-9)20(22)23)19-16(21)11-3-4-12-13(7-11)18-8-17-12/h3-8H,1-2H3,(H,17,18)(H,19,21).
What are the key properties of N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide?
N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 310.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 18847586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).