7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde

C9H7BrN2O — CID 131052890

IUPAC7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde
SMILESO=Cc1cc(CBr)c2nc[nH]c2c1
InChIInChI=1S/C9H7BrN2O/c10-3-7-1-6(4-13)2-8-9(7)12-5-11-8/h1-2,4-5H,3H2,(H,11,12)
InChIKeyMZVWWPZLFLRNCJ-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.27
Rot. Bonds2

About 7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde

7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde (PubChem CID 131052890) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde
PubChem CID131052890
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde
SMILESO=Cc1cc(CBr)c2nc[nH]c2c1
InChIInChI=1S/C9H7BrN2O/c10-3-7-1-6(4-13)2-8-9(7)12-5-11-8/h1-2,4-5H,3H2,(H,11,12)
InChIKeyMZVWWPZLFLRNCJ-UHFFFAOYSA-N
XLogP2.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde (CID 131052890) is 7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde is O=Cc1cc(CBr)c2nc[nH]c2c1.
What is the InChIKey of 7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde?
The InChIKey is MZVWWPZLFLRNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c10-3-7-1-6(4-13)2-8-9(7)12-5-11-8/h1-2,4-5H,3H2,(H,11,12).
What are the key properties of 7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde?
7-(bromomethyl)-3H-benzimidazole-5-carbaldehyde has a molecular weight of 239.07 g/mol, XLogP of 2.27, 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-5-carbaldehyde is sourced from PubChem (CID 131052890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).