4-oxopent-2-enimidoyl chloride

C5H6ClNO — CID 123619964

IUPAC4-oxopent-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C=CC(C)=O
InChIInChI=1S/C5H6ClNO/c1-4(8)2-3-5(6)7/h2-3,7H,1H3/b3-2?,7-5-
InChIKeyOPAPHJKXJLHZTO-DEABQWKPSA-N
MW131.56 g/mol
LogP1.35
Rot. Bonds2

About 4-oxopent-2-enimidoyl chloride

4-oxopent-2-enimidoyl chloride (PubChem CID 123619964) has the molecular formula C5H6ClNO and a molecular weight of 131.56 g/mol. Its IUPAC name is 4-oxopent-2-enimidoyl chloride.

Molecular Properties

Compound Name4-oxopent-2-enimidoyl chloride
PubChem CID123619964
Molecular FormulaC5H6ClNO
Molecular Weight131.56 g/mol
Exact Mass131.01
IUPAC Name4-oxopent-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C=CC(C)=O
InChIInChI=1S/C5H6ClNO/c1-4(8)2-3-5(6)7/h2-3,7H,1H3/b3-2?,7-5-
InChIKeyOPAPHJKXJLHZTO-DEABQWKPSA-N
XLogP1.35
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.56
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-oxopent-2-enimidoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-hex-3-ene-2,5-dione
CID 5363639
(Z)-5-amino-4-imino-5-oxopent-2-enimidoyl chloride
CID 166981538
(Z)-4-(1-aminoethylideneamino)-4-iminobut-2-enimidoyl chloride
CID 168898427
(E)-3-methyl-4-oxobut-2-enimidoyl chloride
CID 138622786
(E)-3,5-dichloro-2,5-diiminopent-3-enoyl chloride
CID 169052382
[(E)-3-oxobut-1-enyl] carbamimidothioate
CID 12948459
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
4-oxopent-2-enoic acid;hydrochloride
CID 174728720
2-amino-3-iminobutanoyl chloride;hydrochloride
CID 88808185
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
pent-3-en-2-one
CID 12248
2-chloropenta-1,3-diene;pent-3-en-2-one
CID 163430879

Frequently Asked Questions

What is the IUPAC name of 4-oxopent-2-enimidoyl chloride?
The IUPAC name of 4-oxopent-2-enimidoyl chloride (CID 123619964) is 4-oxopent-2-enimidoyl chloride.
What is the SMILES notation for 4-oxopent-2-enimidoyl chloride?
The canonical SMILES for 4-oxopent-2-enimidoyl chloride is [H]/N=C(\Cl)C=CC(C)=O.
What is the InChIKey of 4-oxopent-2-enimidoyl chloride?
The InChIKey is OPAPHJKXJLHZTO-DEABQWKPSA-N. The full InChI is InChI=1S/C5H6ClNO/c1-4(8)2-3-5(6)7/h2-3,7H,1H3/b3-2?,7-5-.
What are the key properties of 4-oxopent-2-enimidoyl chloride?
4-oxopent-2-enimidoyl chloride has a molecular weight of 131.56 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopent-2-enimidoyl chloride is sourced from PubChem (CID 123619964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).