(E)-3-methyl-4-oxobut-2-enimidoyl chloride

C5H6ClNO — CID 138622786

IUPAC(E)-3-methyl-4-oxobut-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(\C)C=O
InChIInChI=1S/C5H6ClNO/c1-4(3-8)2-5(6)7/h2-3,7H,1H3/b4-2+,7-5-
InChIKeyNEEPDWVUPFZGKP-QZCWQUCJSA-N
MW131.56 g/mol
LogP1.35
Rot. Bonds2

About (E)-3-methyl-4-oxobut-2-enimidoyl chloride

(E)-3-methyl-4-oxobut-2-enimidoyl chloride (PubChem CID 138622786) has the molecular formula C5H6ClNO and a molecular weight of 131.56 g/mol. Its IUPAC name is (E)-3-methyl-4-oxobut-2-enimidoyl chloride.

Molecular Properties

Compound Name(E)-3-methyl-4-oxobut-2-enimidoyl chloride
PubChem CID138622786
Molecular FormulaC5H6ClNO
Molecular Weight131.56 g/mol
Exact Mass131.01
IUPAC Name(E)-3-methyl-4-oxobut-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(\C)C=O
InChIInChI=1S/C5H6ClNO/c1-4(3-8)2-5(6)7/h2-3,7H,1H3/b4-2+,7-5-
InChIKeyNEEPDWVUPFZGKP-QZCWQUCJSA-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-oxobut-2-enimidoyl chloride?
The IUPAC name of (E)-3-methyl-4-oxobut-2-enimidoyl chloride (CID 138622786) is (E)-3-methyl-4-oxobut-2-enimidoyl chloride.
What is the SMILES notation for (E)-3-methyl-4-oxobut-2-enimidoyl chloride?
The canonical SMILES for (E)-3-methyl-4-oxobut-2-enimidoyl chloride is [H]/N=C(Cl)/C=C(\C)C=O.
What is the InChIKey of (E)-3-methyl-4-oxobut-2-enimidoyl chloride?
The InChIKey is NEEPDWVUPFZGKP-QZCWQUCJSA-N. The full InChI is InChI=1S/C5H6ClNO/c1-4(3-8)2-5(6)7/h2-3,7H,1H3/b4-2+,7-5-.
What are the key properties of (E)-3-methyl-4-oxobut-2-enimidoyl chloride?
(E)-3-methyl-4-oxobut-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 (E)-3-methyl-4-oxobut-2-enimidoyl chloride is sourced from PubChem (CID 138622786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).