6-methyliminohex-4-en-2-one

C7H11NO — CID 123302516

IUPAC6-methyliminohex-4-en-2-one
SMILESC/N=C/C=CCC(C)=O
InChIInChI=1S/C7H11NO/c1-7(9)5-3-4-6-8-2/h3-4,6H,5H2,1-2H3/b4-3?,8-6+
InChIKeyPGNWUZQBXKBAJO-QKXZUPAQSA-N
MW125.17 g/mol
LogP1.22
Rot. Bonds3

About 6-methyliminohex-4-en-2-one

6-methyliminohex-4-en-2-one (PubChem CID 123302516) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 6-methyliminohex-4-en-2-one.

Molecular Properties

Compound Name6-methyliminohex-4-en-2-one
PubChem CID123302516
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name6-methyliminohex-4-en-2-one
SMILESC/N=C/C=CCC(C)=O
InChIInChI=1S/C7H11NO/c1-7(9)5-3-4-6-8-2/h3-4,6H,5H2,1-2H3/b4-3?,8-6+
InChIKeyPGNWUZQBXKBAJO-QKXZUPAQSA-N
XLogP1.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methylpyrrol-2-yl)ethanone
CID 57189035
1-(2H-pyrrol-2-yl)ethanone
CID 57241810
1-(2,3-Dihydropyridin-3-yl)ethanone
CID 57313014
2,4-Dihydroazepin-3-one
CID 68719839
(Z)-3-methylidene-6-methyliminohex-4-en-2-one
CID 88267081
1-[(2S)-2,3-dihydropyridin-2-yl]ethanone
CID 89756982
(Z)-5-methyliminopent-3-en-2-one
CID 89878794
(E)-5-(2,3-dihydropyridin-3-yl)pent-4-en-2-one
CID 91524353
1-(2,3-Dihydropyridin-6-yl)ethanone
CID 121321845
(E)-3-methyl-5-methyliminopent-3-en-2-one
CID 123514111
N-[(Z)-hex-2-enylidene]acetamide
CID 123736155
3-Methyliminohex-4-en-2-one
CID 123747362

Frequently Asked Questions

What is the IUPAC name of 6-methyliminohex-4-en-2-one?
The IUPAC name of 6-methyliminohex-4-en-2-one (CID 123302516) is 6-methyliminohex-4-en-2-one.
What is the SMILES notation for 6-methyliminohex-4-en-2-one?
The canonical SMILES for 6-methyliminohex-4-en-2-one is C/N=C/C=CCC(C)=O.
What is the InChIKey of 6-methyliminohex-4-en-2-one?
The InChIKey is PGNWUZQBXKBAJO-QKXZUPAQSA-N. The full InChI is InChI=1S/C7H11NO/c1-7(9)5-3-4-6-8-2/h3-4,6H,5H2,1-2H3/b4-3?,8-6+.
What are the key properties of 6-methyliminohex-4-en-2-one?
6-methyliminohex-4-en-2-one has a molecular weight of 125.17 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyliminohex-4-en-2-one is sourced from PubChem (CID 123302516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).