7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride

C9H6BrClN2O — CID 130770630

IUPAC7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride
SMILESO=C(Cl)c1ccc(CBr)c2nc[nH]c12
InChIInChI=1S/C9H6BrClN2O/c10-3-5-1-2-6(9(11)14)8-7(5)12-4-13-8/h1-2,4H,3H2,(H,12,13)
InChIKeyVFFBSNLPAOSYJJ-UHFFFAOYSA-N
MW273.52 g/mol
LogP2.84
Rot. Bonds2

About 7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride

7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride (PubChem CID 130770630) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is 7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride.

Molecular Properties

Compound Name7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride
PubChem CID130770630
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride
SMILESO=C(Cl)c1ccc(CBr)c2nc[nH]c12
InChIInChI=1S/C9H6BrClN2O/c10-3-5-1-2-6(9(11)14)8-7(5)12-4-13-8/h1-2,4H,3H2,(H,12,13)
InChIKeyVFFBSNLPAOSYJJ-UHFFFAOYSA-N
XLogP2.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(hydroxymethyl)-3H-benzimidazole-4-carbonyl chloride
CID 130780335
2-[7-(bromomethyl)-3H-benzimidazol-4-yl]-2-hydroxyacetic acid
CID 131355216
2-[7-(chloromethyl)-1H-benzimidazol-4-yl]acetic acid
CID 131449389
1-(7-bromo-3H-benzimidazol-4-yl)-2-methylbutan-1-one
CID 176942224
2-(7-methoxy-1H-benzimidazol-4-yl)acetic acid
CID 131407690
ethyl 7-bromo-3H-benzimidazole-4-carboxylate
CID 131300267
4-(chloromethyl)-7-iodo-1H-benzimidazole
CID 130934090
6-(chloromethyl)-1H-benzimidazole-4-carbonyl chloride
CID 130772160
2-(4-bromo-1H-benzimidazol-5-yl)acetic acid
CID 130848920
bis[3-bromo-4-(bromomethyl)-2-chlorophenyl]methanone
CID 139698496
(7-methoxy-1H-benzimidazol-4-yl)methanol
CID 130983658
6-sulfanyl-1H-benzimidazole-4-carbonyl chloride
CID 131190477

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride?
The IUPAC name of 7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride (CID 130770630) is 7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride.
What is the SMILES notation for 7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride?
The canonical SMILES for 7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride is O=C(Cl)c1ccc(CBr)c2nc[nH]c12.
What is the InChIKey of 7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride?
The InChIKey is VFFBSNLPAOSYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c10-3-5-1-2-6(9(11)14)8-7(5)12-4-13-8/h1-2,4H,3H2,(H,12,13).
What are the key properties of 7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride?
7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride has a molecular weight of 273.52 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-3H-benzimidazole-4-carbonyl chloride is sourced from PubChem (CID 130770630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).