2-chloro-5-methyl-6-nitro-1H-benzimidazole

C8H6ClN3O2 — CID 137189736

IUPAC2-chloro-5-methyl-6-nitro-1H-benzimidazole
SMILESCc1cc2nc(Cl)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN3O2/c1-4-2-5-6(11-8(9)10-5)3-7(4)12(13)14/h2-3H,1H3,(H,10,11)
InChIKeySPHCGSKRVNJCJU-UHFFFAOYSA-N
MW211.61 g/mol
LogP2.43
Rot. Bonds1

About 2-chloro-5-methyl-6-nitro-1H-benzimidazole

2-chloro-5-methyl-6-nitro-1H-benzimidazole (PubChem CID 137189736) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is 2-chloro-5-methyl-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-chloro-5-methyl-6-nitro-1H-benzimidazole
PubChem CID137189736
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Name2-chloro-5-methyl-6-nitro-1H-benzimidazole
SMILESCc1cc2nc(Cl)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN3O2/c1-4-2-5-6(11-8(9)10-5)3-7(4)12(13)14/h2-3H,1H3,(H,10,11)
InChIKeySPHCGSKRVNJCJU-UHFFFAOYSA-N
XLogP2.43
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 52.43
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-chloro-6-nitro-1H-benzimidazole;ethane
CID 144800712
6-methyl-7-nitroquinoxaline
CID 55271661
6-methyl-5-nitro-2,1,3-benzothiadiazole
CID 19691924
5-chloro-2-methyl-6-nitro-1H-indole
CID 141450137
5-chloro-4-(2,5-dimethyl-4-nitrophenoxy)pyrimidin-2-amine
CID 80880830
2,4-dichloro-6-(2,5-dimethyl-4-nitrophenoxy)-1,3,5-triazine
CID 63180759
N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide
CID 54119002
3-amino-7-chloro-6-nitro-1H-quinoxalin-2-one
CID 10752580
2-chloro-4-fluoro-5-nitro-1H-benzimidazole
CID 170904650
4-(5,6-dinitro-1H-benzimidazol-2-yl)morpholin-4-ium
CID 4123455
5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 158575172
2-chloro-3-fluoro-6-methyl-7-nitronaphthalene
CID 21366735

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-6-nitro-1H-benzimidazole?
The IUPAC name of 2-chloro-5-methyl-6-nitro-1H-benzimidazole (CID 137189736) is 2-chloro-5-methyl-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-chloro-5-methyl-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-chloro-5-methyl-6-nitro-1H-benzimidazole is Cc1cc2nc(Cl)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-methyl-6-nitro-1H-benzimidazole?
The InChIKey is SPHCGSKRVNJCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c1-4-2-5-6(11-8(9)10-5)3-7(4)12(13)14/h2-3H,1H3,(H,10,11).
What are the key properties of 2-chloro-5-methyl-6-nitro-1H-benzimidazole?
2-chloro-5-methyl-6-nitro-1H-benzimidazole has a molecular weight of 211.61 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-6-nitro-1H-benzimidazole is sourced from PubChem (CID 137189736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).