3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde

C8H7ClN2O — CID 174782164

IUPAC3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde
SMILESO=CC1Nc2ccccc2N1Cl
InChIInChI=1S/C8H7ClN2O/c9-11-7-4-2-1-3-6(7)10-8(11)5-12/h1-5,8,10H
InChIKeyXRIYTBZTEWPMBW-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.60
Rot. Bonds1

About 3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde

3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde (PubChem CID 174782164) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde
PubChem CID174782164
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde
SMILESO=CC1Nc2ccccc2N1Cl
InChIInChI=1S/C8H7ClN2O/c9-11-7-4-2-1-3-6(7)10-8(11)5-12/h1-5,8,10H
InChIKeyXRIYTBZTEWPMBW-UHFFFAOYSA-N
XLogP1.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde?
The IUPAC name of 3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde (CID 174782164) is 3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde.
What is the SMILES notation for 3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde?
The canonical SMILES for 3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde is O=CC1Nc2ccccc2N1Cl.
What is the InChIKey of 3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde?
The InChIKey is XRIYTBZTEWPMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c9-11-7-4-2-1-3-6(7)10-8(11)5-12/h1-5,8,10H.
What are the key properties of 3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde?
3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde has a molecular weight of 182.61 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2-dihydrobenzimidazole-2-carbaldehyde is sourced from PubChem (CID 174782164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).