2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole

C9H8ClN3O2 — CID 130053119

IUPAC2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole
SMILESCc1c([N+](=O)[O-])ccc2[nH]c(CCl)nc12
InChIInChI=1S/C9H8ClN3O2/c1-5-7(13(14)15)3-2-6-9(5)12-8(4-10)11-6/h2-3H,4H2,1H3,(H,11,12)
InChIKeyWSNXQRUXZPIGSD-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.52
Rot. Bonds2

About 2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole

2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole (PubChem CID 130053119) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.63 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole
PubChem CID130053119
Molecular FormulaC9H8ClN3O2
Molecular Weight225.63 g/mol
Exact Mass225.03
IUPAC Name2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole
SMILESCc1c([N+](=O)[O-])ccc2[nH]c(CCl)nc12
InChIInChI=1S/C9H8ClN3O2/c1-5-7(13(14)15)3-2-6-9(5)12-8(4-10)11-6/h2-3H,4H2,1H3,(H,11,12)
InChIKeyWSNXQRUXZPIGSD-UHFFFAOYSA-N
XLogP2.52
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-nitro-1H-benzimidazol-2-amine
CID 18400140
2-(chloromethyl)-4-methyl-5-methylsulfonyl-1H-benzimidazole
CID 70595884
2-(chloromethyl)-4-methyl-1H-benzimidazole
CID 12953834
2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole
CID 158251735
2-chloro-1,4-dimethyl-5-nitrobenzimidazole
CID 168827001
2,4,8-trimethyl-7-nitroquinoline
CID 71342477
2-chloro-4-fluoro-5-nitro-1H-benzimidazole
CID 170904650
4-chloro-8-methyl-7-nitroquinoline
CID 10242674
2-bromo-4-methyl-5-nitro-1,3-benzothiazole
CID 54200701
5-nitro-1H-benzimidazole-2,4-diamine
CID 131052112
5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline
CID 139840426
2-(chloromethyl)-4,6-dimethyl-1H-benzimidazole
CID 82007491

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole (CID 130053119) is 2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole is Cc1c([N+](=O)[O-])ccc2[nH]c(CCl)nc12.
What is the InChIKey of 2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole?
The InChIKey is WSNXQRUXZPIGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-5-7(13(14)15)3-2-6-9(5)12-8(4-10)11-6/h2-3H,4H2,1H3,(H,11,12).
What are the key properties of 2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole?
2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole has a molecular weight of 225.63 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole is sourced from PubChem (CID 130053119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).