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

C9H15NO — CID 143127776

IUPAC3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one
SMILESC/N=C(\C)C(C(C)=O)=C(C)C
InChIInChI=1S/C9H15NO/c1-6(2)9(8(4)11)7(3)10-5/h1-5H3/b10-7+
InChIKeyRRSOTBHHDXKCCN-JXMROGBWSA-N
MW153.22 g/mol
LogP2.00
Rot. Bonds2

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

3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one (PubChem CID 143127776) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one
PubChem CID143127776
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one
SMILESC/N=C(\C)C(C(C)=O)=C(C)C
InChIInChI=1S/C9H15NO/c1-6(2)9(8(4)11)7(3)10-5/h1-5H3/b10-7+
InChIKeyRRSOTBHHDXKCCN-JXMROGBWSA-N
XLogP2.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.00
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
4,5,6-trimethyl-2H-pyridin-3-one
CID 20652899
2,3,4,5-Tetramethyl-6-methyliminocyclohexa-2,4-dien-1-one
CID 22979278
2,3,5,6-Tetramethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 22979279
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
3-Methyl-5-methyliminohex-3-en-2-one
CID 59498255
5-methyl-4-propan-2-ylidene-2H-pyrrol-3-one
CID 59887606
2-(C,N-dimethylcarbonimidoyl)-3-methylbut-2-enal
CID 89343663
1-(6-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 89404439
(Z)-3-methyl-5-methyliminohept-2-en-4-one
CID 91610518
1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
CID 97298650
3-(2-Methyliminocyclohexylidene)butan-2-one
CID 123242686

Frequently Asked Questions

What is the IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one?
The IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one (CID 143127776) is 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one.
What is the SMILES notation for 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one?
The canonical SMILES for 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one is C/N=C(\C)C(C(C)=O)=C(C)C.
What is the InChIKey of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one?
The InChIKey is RRSOTBHHDXKCCN-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO/c1-6(2)9(8(4)11)7(3)10-5/h1-5H3/b10-7+.
What are the key properties of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one?
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one has a molecular weight of 153.22 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one is sourced from PubChem (CID 143127776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).