3-imidazol-1-ylpropanoyl chloride

C6H7ClN2O — CID 19872160

IUPAC3-imidazol-1-ylpropanoyl chloride
SMILESO=C(Cl)CCn1ccnc1
InChIInChI=1S/C6H7ClN2O/c7-6(10)1-3-9-4-2-8-5-9/h2,4-5H,1,3H2
InChIKeyJCEJOXVNPHBVNK-UHFFFAOYSA-N
MW158.59 g/mol
LogP1.04
Rot. Bonds3

About 3-imidazol-1-ylpropanoyl chloride

3-imidazol-1-ylpropanoyl chloride (PubChem CID 19872160) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 3-imidazol-1-ylpropanoyl chloride.

Molecular Properties

Compound Name3-imidazol-1-ylpropanoyl chloride
PubChem CID19872160
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name3-imidazol-1-ylpropanoyl chloride
SMILESO=C(Cl)CCn1ccnc1
InChIInChI=1S/C6H7ClN2O/c7-6(10)1-3-9-4-2-8-5-9/h2,4-5H,1,3H2
InChIKeyJCEJOXVNPHBVNK-UHFFFAOYSA-N
XLogP1.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
3-imidazol-1-ylpropanamide;hydrate
CID 70092717
1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
CID 118048041
N,N-bis(2-hydroxyethyl)-3-imidazol-1-ylpropanamide
CID 61235262
5-imidazol-1-yl-2-oxopentanoic acid
CID 174329319
2-imidazol-1-ylethanol
CID 159023310
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-(2-chloroethyl)imidazole;hydrochloride
CID 2757503
(4S)-4-amino-7-imidazol-1-yl-5-oxoheptanamide
CID 175501556
N-(3-chloropyrazin-2-yl)-3-imidazol-1-ylpropanamide
CID 102989504
3-imidazol-1-yl-N-(3-methylpyrrolidin-3-yl)propanamide
CID 107422539

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropanoyl chloride?
The IUPAC name of 3-imidazol-1-ylpropanoyl chloride (CID 19872160) is 3-imidazol-1-ylpropanoyl chloride.
What is the SMILES notation for 3-imidazol-1-ylpropanoyl chloride?
The canonical SMILES for 3-imidazol-1-ylpropanoyl chloride is O=C(Cl)CCn1ccnc1.
What is the InChIKey of 3-imidazol-1-ylpropanoyl chloride?
The InChIKey is JCEJOXVNPHBVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c7-6(10)1-3-9-4-2-8-5-9/h2,4-5H,1,3H2.
What are the key properties of 3-imidazol-1-ylpropanoyl chloride?
3-imidazol-1-ylpropanoyl chloride has a molecular weight of 158.59 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropanoyl chloride is sourced from PubChem (CID 19872160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).