6-methoxy-1H-benzimidazole-4-carbonyl chloride

C9H7ClN2O2 — CID 130936731

IUPAC6-methoxy-1H-benzimidazole-4-carbonyl chloride
SMILESCOc1cc(C(=O)Cl)c2nc[nH]c2c1
InChIInChI=1S/C9H7ClN2O2/c1-14-5-2-6(9(10)13)8-7(3-5)11-4-12-8/h2-4H,1H3,(H,11,12)
InChIKeyOZQSIZWDMBEJPX-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.95
Rot. Bonds2

About 6-methoxy-1H-benzimidazole-4-carbonyl chloride

6-methoxy-1H-benzimidazole-4-carbonyl chloride (PubChem CID 130936731) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 6-methoxy-1H-benzimidazole-4-carbonyl chloride.

Molecular Properties

Compound Name6-methoxy-1H-benzimidazole-4-carbonyl chloride
PubChem CID130936731
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name6-methoxy-1H-benzimidazole-4-carbonyl chloride
SMILESCOc1cc(C(=O)Cl)c2nc[nH]c2c1
InChIInChI=1S/C9H7ClN2O2/c1-14-5-2-6(9(10)13)8-7(3-5)11-4-12-8/h2-4H,1H3,(H,11,12)
InChIKeyOZQSIZWDMBEJPX-UHFFFAOYSA-N
XLogP1.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

6-sulfanyl-1H-benzimidazole-4-carbonyl chloride
CID 131190477
6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride
CID 130772160
1-(6-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethanone
CID 123135094
2-chloro-5-methoxy-3-methylbenzoyl chloride
CID 171008342
2-bromo-5-methoxy-3-methylbenzoyl chloride
CID 171004545
ethyl 6-(chloromethyl)-1H-benzimidazole-4-carboxylate
CID 131449396
methyl 6-methoxy-5-methyl-1H-benzimidazole-4-carboxylate
CID 68793766
6-iodo-1H-benzimidazole-4-carboxylic acid
CID 131078743
5-methoxy-2-methylperoxybenzoyl chloride
CID 141072137
6-amino-1H-benzimidazole-4-carboxamide
CID 121232289
N-[2-(3-methoxyphenyl)ethyl]-1H-benzimidazole-4-carboxamide
CID 110700851
2-hydroxy-2-(7-methoxy-3H-benzimidazol-5-yl)acetic acid
CID 131543322

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1H-benzimidazole-4-carbonyl chloride?
The IUPAC name of 6-methoxy-1H-benzimidazole-4-carbonyl chloride (CID 130936731) is 6-methoxy-1H-benzimidazole-4-carbonyl chloride.
What is the SMILES notation for 6-methoxy-1H-benzimidazole-4-carbonyl chloride?
The canonical SMILES for 6-methoxy-1H-benzimidazole-4-carbonyl chloride is COc1cc(C(=O)Cl)c2nc[nH]c2c1.
What is the InChIKey of 6-methoxy-1H-benzimidazole-4-carbonyl chloride?
The InChIKey is OZQSIZWDMBEJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c1-14-5-2-6(9(10)13)8-7(3-5)11-4-12-8/h2-4H,1H3,(H,11,12).
What are the key properties of 6-methoxy-1H-benzimidazole-4-carbonyl chloride?
6-methoxy-1H-benzimidazole-4-carbonyl chloride has a molecular weight of 210.62 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1H-benzimidazole-4-carbonyl chloride is sourced from PubChem (CID 130936731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).