2-chloro-6-nitro-1H-benzimidazole;ethane

C9H10ClN3O2 — CID 144800712

IUPAC2-chloro-6-nitro-1H-benzimidazole;ethane
SMILESCC.O=[N+]([O-])c1ccc2nc(Cl)[nH]c2c1
InChIInChI=1S/C7H4ClN3O2.C2H6/c8-7-9-5-2-1-4(11(12)13)3-6(5)10-7;1-2/h1-3H,(H,9,10);1-2H3
InChIKeyJPCHDAIEYPDGTE-UHFFFAOYSA-N
MW227.65 g/mol
LogP3.15
Rot. Bonds1

About 2-chloro-6-nitro-1H-benzimidazole;ethane

2-chloro-6-nitro-1H-benzimidazole;ethane (PubChem CID 144800712) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is 2-chloro-6-nitro-1H-benzimidazole;ethane.

Molecular Properties

Compound Name2-chloro-6-nitro-1H-benzimidazole;ethane
PubChem CID144800712
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name2-chloro-6-nitro-1H-benzimidazole;ethane
SMILESCC.O=[N+]([O-])c1ccc2nc(Cl)[nH]c2c1
InChIInChI=1S/C7H4ClN3O2.C2H6/c8-7-9-5-2-1-4(11(12)13)3-6(5)10-7;1-2/h1-3H,(H,9,10);1-2H3
InChIKeyJPCHDAIEYPDGTE-UHFFFAOYSA-N
XLogP3.15
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 53.15
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

ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
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2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
2-chloro-5-methyl-6-nitro-1H-benzimidazole
CID 137189736
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole
CID 57176725
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine
CID 78911169
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-1H-benzimidazole;ethane?
The IUPAC name of 2-chloro-6-nitro-1H-benzimidazole;ethane (CID 144800712) is 2-chloro-6-nitro-1H-benzimidazole;ethane.
What is the SMILES notation for 2-chloro-6-nitro-1H-benzimidazole;ethane?
The canonical SMILES for 2-chloro-6-nitro-1H-benzimidazole;ethane is CC.O=[N+]([O-])c1ccc2nc(Cl)[nH]c2c1.
What is the InChIKey of 2-chloro-6-nitro-1H-benzimidazole;ethane?
The InChIKey is JPCHDAIEYPDGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O2.C2H6/c8-7-9-5-2-1-4(11(12)13)3-6(5)10-7;1-2/h1-3H,(H,9,10);1-2H3.
What are the key properties of 2-chloro-6-nitro-1H-benzimidazole;ethane?
2-chloro-6-nitro-1H-benzimidazole;ethane has a molecular weight of 227.65 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-1H-benzimidazole;ethane is sourced from PubChem (CID 144800712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).