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

C9H7ClN2O2 — CID 130772163

IUPAC2-methoxy-1H-benzimidazole-4-carbonyl chloride
SMILESCOc1nc2c(C(=O)Cl)cccc2[nH]1
InChIInChI=1S/C9H7ClN2O2/c1-14-9-11-6-4-2-3-5(8(10)13)7(6)12-9/h2-4H,1H3,(H,11,12)
InChIKeyMMMYMLORXMFERW-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.95
Rot. Bonds2

About 2-methoxy-1H-benzimidazole-4-carbonyl chloride

2-methoxy-1H-benzimidazole-4-carbonyl chloride (PubChem CID 130772163) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 2-methoxy-1H-benzimidazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-methoxy-1H-benzimidazole-4-carbonyl chloride
PubChem CID130772163
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name2-methoxy-1H-benzimidazole-4-carbonyl chloride
SMILESCOc1nc2c(C(=O)Cl)cccc2[nH]1
InChIInChI=1S/C9H7ClN2O2/c1-14-9-11-6-4-2-3-5(8(10)13)7(6)12-9/h2-4H,1H3,(H,11,12)
InChIKeyMMMYMLORXMFERW-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

2-benzyl-1H-benzimidazole-4-carbonyl chloride
CID 54137883
ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
phenazine-1-carbonyl chloride
CID 71668468
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
5-chloro-2-methoxy-4-methyl-1H-benzimidazole
CID 131002916
2-(6-methoxy-2-pyridinyl)-1H-benzimidazole-4-carboxylic acid
CID 66984886
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
2-iodo-3-methoxybenzoyl chloride
CID 14104555
2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methyl-1H-benzimidazole-4-carboxamide
CID 110701135
methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1H-benzimidazole-4-carbonyl chloride?
The IUPAC name of 2-methoxy-1H-benzimidazole-4-carbonyl chloride (CID 130772163) is 2-methoxy-1H-benzimidazole-4-carbonyl chloride.
What is the SMILES notation for 2-methoxy-1H-benzimidazole-4-carbonyl chloride?
The canonical SMILES for 2-methoxy-1H-benzimidazole-4-carbonyl chloride is COc1nc2c(C(=O)Cl)cccc2[nH]1.
What is the InChIKey of 2-methoxy-1H-benzimidazole-4-carbonyl chloride?
The InChIKey is MMMYMLORXMFERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c1-14-9-11-6-4-2-3-5(8(10)13)7(6)12-9/h2-4H,1H3,(H,11,12).
What are the key properties of 2-methoxy-1H-benzimidazole-4-carbonyl chloride?
2-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 2-methoxy-1H-benzimidazole-4-carbonyl chloride is sourced from PubChem (CID 130772163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).