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

C11H21NO — CID 143127939

IUPAC3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane
SMILESC/N=C(\C)C(C(C)=O)=C(C)C.CC
InChIInChI=1S/C9H15NO.C2H6/c1-6(2)9(8(4)11)7(3)10-5;1-2/h1-5H3;1-2H3/b10-7+;
InChIKeyJGRQOMJDZNAIQD-HCUGZAAXSA-N
MW183.29 g/mol
LogP3.03
Rot. Bonds2

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

3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane (PubChem CID 143127939) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane.

Molecular Properties

Compound Name3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane
PubChem CID143127939
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane
SMILESC/N=C(\C)C(C(C)=O)=C(C)C.CC
InChIInChI=1S/C9H15NO.C2H6/c1-6(2)9(8(4)11)7(3)10-5;1-2/h1-5H3;1-2H3/b10-7+;
InChIKeyJGRQOMJDZNAIQD-HCUGZAAXSA-N
XLogP3.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.03
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
5-methyl-4-propan-2-ylidene-2H-pyrrol-3-one
CID 59887606
(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one
CID 59887614
4-(3,4-dimethylpent-3-en-2-ylidene)-5-methyl-2H-pyrrol-3-one
CID 72588155
1-(6-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 89404439
1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
CID 97298650
2-(C,N-dimethylcarbonimidoyl)-3-methylhex-2-enal
CID 123185974
3-(2-Methyliminocyclohexylidene)butan-2-one
CID 123242686
3-(N-ethyl-C-methylcarbonimidoyl)-4-methylpent-3-en-2-one
CID 123346614

Frequently Asked Questions

What is the IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane?
The IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane (CID 143127939) is 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane.
What is the SMILES notation for 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane?
The canonical SMILES for 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane is C/N=C(\C)C(C(C)=O)=C(C)C.CC.
What is the InChIKey of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane?
The InChIKey is JGRQOMJDZNAIQD-HCUGZAAXSA-N. The full InChI is InChI=1S/C9H15NO.C2H6/c1-6(2)9(8(4)11)7(3)10-5;1-2/h1-5H3;1-2H3/b10-7+;.
What are the key properties of 3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane?
3-(C,N-dimethylcarbonimidoyl)-4-methylpent-3-en-2-one;ethane has a molecular weight of 183.29 g/mol, XLogP of 3.03, 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;ethane is sourced from PubChem (CID 143127939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).