2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole

C14H10ClN3O2 — CID 162663373

IUPAC2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
SMILESCc1cc(Cl)ccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H10ClN3O2/c1-8-6-9(15)2-4-11(8)14-16-12-5-3-10(18(19)20)7-13(12)17-14/h2-7H,1H3,(H,16,17)
InChIKeyWXSLIUUNCKEICO-UHFFFAOYSA-N
MW287.71 g/mol
LogP4.10
Rot. Bonds2

About 2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole

2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole (PubChem CID 162663373) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
PubChem CID162663373
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
SMILESCc1cc(Cl)ccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H10ClN3O2/c1-8-6-9(15)2-4-11(8)14-16-12-5-3-10(18(19)20)7-13(12)17-14/h2-7H,1H3,(H,16,17)
InChIKeyWXSLIUUNCKEICO-UHFFFAOYSA-N
XLogP4.10
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol
CID 136830892
2-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110538644
6-chloro-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674039
2-(2-amino-4-nitrophenyl)-3H-benzimidazol-5-ol
CID 81429462
6-chloro-2-[5-(3-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674034
6-chloro-2-(2,6-dimethyl-3-pyridinyl)-1H-benzimidazole
CID 60975061
6-chloro-2-(2,4-dichlorophenyl)-1H-benzimidazole
CID 60646513

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole (CID 162663373) is 2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole is Cc1cc(Cl)ccc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole?
The InChIKey is WXSLIUUNCKEICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c1-8-6-9(15)2-4-11(8)14-16-12-5-3-10(18(19)20)7-13(12)17-14/h2-7H,1H3,(H,16,17).
What are the key properties of 2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole?
2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole has a molecular weight of 287.71 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 162663373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).