2-(benzimidazol-1-yl)-3-oxobutanoyl chloride

C11H9ClN2O2 — CID 141411413

IUPAC2-(benzimidazol-1-yl)-3-oxobutanoyl chloride
SMILESCC(=O)C(C(=O)Cl)n1cnc2ccccc21
InChIInChI=1S/C11H9ClN2O2/c1-7(15)10(11(12)16)14-6-13-8-4-2-3-5-9(8)14/h2-6,10H,1H3
InChIKeyBFVWOTXLOYOUTA-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.93
Rot. Bonds3

About 2-(benzimidazol-1-yl)-3-oxobutanoyl chloride

2-(benzimidazol-1-yl)-3-oxobutanoyl chloride (PubChem CID 141411413) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-3-oxobutanoyl chloride.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-3-oxobutanoyl chloride
PubChem CID141411413
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name2-(benzimidazol-1-yl)-3-oxobutanoyl chloride
SMILESCC(=O)C(C(=O)Cl)n1cnc2ccccc21
InChIInChI=1S/C11H9ClN2O2/c1-7(15)10(11(12)16)14-6-13-8-4-2-3-5-9(8)14/h2-6,10H,1H3
InChIKeyBFVWOTXLOYOUTA-UHFFFAOYSA-N
XLogP1.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(dichloromethyl)benzimidazole
CID 69189311
3-(benzimidazol-1-yl)-2-methylbutanoic acid
CID 79391700
N-[1-(benzimidazol-1-yl)ethyl]-N-ethylacetamide
CID 71618995
3-(benzimidazol-1-yl)butanoic acid
CID 6486725
1-(benzimidazol-1-yl)propane-1,2-diol
CID 22018573
methyl 3-(benzimidazol-1-yl)butanoate
CID 43536389
1-(benzimidazol-1-yl)propylphosphonic acid
CID 173432124
4-(benzimidazol-1-yl)pentan-2-ol
CID 64720389
2-(benzimidazol-1-yl)-2-hexoxyacetic acid
CID 175730599
N-benzhydryl-2-(benzimidazol-1-yl)propanamide
CID 112781098
1-butan-2-ylbenzimidazole;hydrochloride
CID 56832397
N-(benzimidazol-1-yl)acetamide
CID 2318657

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-3-oxobutanoyl chloride?
The IUPAC name of 2-(benzimidazol-1-yl)-3-oxobutanoyl chloride (CID 141411413) is 2-(benzimidazol-1-yl)-3-oxobutanoyl chloride.
What is the SMILES notation for 2-(benzimidazol-1-yl)-3-oxobutanoyl chloride?
The canonical SMILES for 2-(benzimidazol-1-yl)-3-oxobutanoyl chloride is CC(=O)C(C(=O)Cl)n1cnc2ccccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-3-oxobutanoyl chloride?
The InChIKey is BFVWOTXLOYOUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-7(15)10(11(12)16)14-6-13-8-4-2-3-5-9(8)14/h2-6,10H,1H3.
What are the key properties of 2-(benzimidazol-1-yl)-3-oxobutanoyl chloride?
2-(benzimidazol-1-yl)-3-oxobutanoyl chloride has a molecular weight of 236.66 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-3-oxobutanoyl chloride is sourced from PubChem (CID 141411413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).