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

C8H6ClN3O2 — CID 135753507

IUPAC5-chloro-2-methyl-6-nitro-1H-benzimidazole
SMILESCc1nc2cc(Cl)c([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C8H6ClN3O2/c1-4-10-6-2-5(9)8(12(13)14)3-7(6)11-4/h2-3H,1H3,(H,10,11)
InChIKeyPVDULBTYINRCFT-UHFFFAOYSA-N
MW211.61 g/mol
LogP2.43
Rot. Bonds1

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

5-chloro-2-methyl-6-nitro-1H-benzimidazole (PubChem CID 135753507) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is 5-chloro-2-methyl-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-2-methyl-6-nitro-1H-benzimidazole
PubChem CID135753507
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Name5-chloro-2-methyl-6-nitro-1H-benzimidazole
SMILESCc1nc2cc(Cl)c([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C8H6ClN3O2/c1-4-10-6-2-5(9)8(12(13)14)3-7(6)11-4/h2-3H,1H3,(H,10,11)
InChIKeyPVDULBTYINRCFT-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-6-nitro-1H-benzimidazole?
The IUPAC name of 5-chloro-2-methyl-6-nitro-1H-benzimidazole (CID 135753507) is 5-chloro-2-methyl-6-nitro-1H-benzimidazole.
What is the SMILES notation for 5-chloro-2-methyl-6-nitro-1H-benzimidazole?
The canonical SMILES for 5-chloro-2-methyl-6-nitro-1H-benzimidazole is Cc1nc2cc(Cl)c([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 5-chloro-2-methyl-6-nitro-1H-benzimidazole?
The InChIKey is PVDULBTYINRCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c1-4-10-6-2-5(9)8(12(13)14)3-7(6)11-4/h2-3H,1H3,(H,10,11).
What are the key properties of 5-chloro-2-methyl-6-nitro-1H-benzimidazole?
5-chloro-2-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 5-chloro-2-methyl-6-nitro-1H-benzimidazole is sourced from PubChem (CID 135753507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).