4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one

C8H12ClNO — CID 123410463

IUPAC4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
SMILESC/N=C(\C)C(C(C)=O)=C(C)Cl
InChIInChI=1S/C8H12ClNO/c1-5(9)8(7(3)11)6(2)10-4/h1-4H3/b8-5?,10-6+
InChIKeyCGGRAQFZHLOPCR-QAMTZMKGSA-N
MW173.64 g/mol
LogP2.18
Rot. Bonds2

About 4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one

4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one (PubChem CID 123410463) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one.

Molecular Properties

Compound Name4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
PubChem CID123410463
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
SMILESC/N=C(\C)C(C(C)=O)=C(C)Cl
InChIInChI=1S/C8H12ClNO/c1-5(9)8(7(3)11)6(2)10-4/h1-4H3/b8-5?,10-6+
InChIKeyCGGRAQFZHLOPCR-QAMTZMKGSA-N
XLogP2.18
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-ethyl-5-methylimino-4-(trifluoromethyl)hex-3-en-2-one
CID 123477052
2,3,5,6-Tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 22979279
1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
CID 97298650
3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
CID 123346614
(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
CID 142620524
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane;ethene
CID 143127775
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane
CID 143127939
(E)-3,4-dimethyl-5-methyliminohex-3-en-2-one
CID 143364858
(E)-3-(C,N-dimethylcarbonimidoyl)-4-hydroxypent-3-en-2-one
CID 137272943
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one
CID 143127776
(E)-3,4-dimethyl-5-methyliminooct-3-en-2-one
CID 145023226

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one?
The IUPAC name of 4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one (CID 123410463) is 4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one.
What is the SMILES notation for 4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one?
The canonical SMILES for 4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one is C/N=C(\C)C(C(C)=O)=C(C)Cl.
What is the InChIKey of 4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one?
The InChIKey is CGGRAQFZHLOPCR-QAMTZMKGSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-5(9)8(7(3)11)6(2)10-4/h1-4H3/b8-5?,10-6+.
What are the key properties of 4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one?
4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one has a molecular weight of 173.64 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one is sourced from PubChem (CID 123410463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).