N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide

C20H16N4O4 — CID 135391775

IUPACN-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])o4)[nH]c3c2)cc1C
InChIInChI=1S/C20H16N4O4/c1-11-3-5-14(9-12(11)2)21-20(25)13-4-6-15-16(10-13)23-19(22-15)17-7-8-18(28-17)24(26)27/h3-10H,1-2H3,(H,21,25)(H,22,23)
InChIKeyTTYGISCNSICMAE-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.60
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide

N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 135391775) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID135391775
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC NameN-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])o4)[nH]c3c2)cc1C
InChIInChI=1S/C20H16N4O4/c1-11-3-5-14(9-12(11)2)21-20(25)13-4-6-15-16(10-13)23-19(22-15)17-7-8-18(28-17)24(26)27/h3-10H,1-2H3,(H,21,25)(H,22,23)
InChIKeyTTYGISCNSICMAE-UHFFFAOYSA-N
XLogP4.60
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide (CID 135391775) is N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])o4)[nH]c3c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is TTYGISCNSICMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-11-3-5-14(9-12(11)2)21-20(25)13-4-6-15-16(10-13)23-19(22-15)17-7-8-18(28-17)24(26)27/h3-10H,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide?
N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 376.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 135391775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).