4-methyl-5-methyliminopent-3-en-2-one

C7H11NO — CID 123560270

IUPAC4-methyl-5-methyliminopent-3-en-2-one
SMILESC/N=C/C(C)=CC(C)=O
InChIInChI=1S/C7H11NO/c1-6(5-8-3)4-7(2)9/h4-5H,1-3H3/b6-4?,8-5+
InChIKeyKSHQGZPVFYRGGF-ZDAFHCPXSA-N
MW125.17 g/mol
LogP1.22
Rot. Bonds2

About 4-methyl-5-methyliminopent-3-en-2-one

4-methyl-5-methyliminopent-3-en-2-one (PubChem CID 123560270) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-methyl-5-methyliminopent-3-en-2-one.

Molecular Properties

Compound Name4-methyl-5-methyliminopent-3-en-2-one
PubChem CID123560270
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name4-methyl-5-methyliminopent-3-en-2-one
SMILESC/N=C/C(C)=CC(C)=O
InChIInChI=1S/C7H11NO/c1-6(5-8-3)4-7(2)9/h4-5H,1-3H3/b6-4?,8-5+
InChIKeyKSHQGZPVFYRGGF-ZDAFHCPXSA-N
XLogP1.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Penten-1,2-dione, 4-methyl-, 1-oxime
CID 9588265
3-Pentenal oxime, 4-methyl-2-oxo-
CID 6410581
1-Diazo-4-methylpent-3-en-2-one
CID 72732443
(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
CID 143691532
5-ethyl-2H-pyridin-3-one
CID 57672213
5-tert-butyl-2H-pyridin-3-one
CID 59212605
5-methyl-2H-pyridin-3-one
CID 59855778
4-Ethylpyrrol-2-one
CID 70183276
4,5-dimethyl-2H-pyridin-3-one
CID 89166537
(Z)-1-methyliminopent-3-en-2-one
CID 89246696
(Z)-5-methyliminopent-3-en-2-one
CID 89878794
1-(2-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 90048799

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-methyliminopent-3-en-2-one?
The IUPAC name of 4-methyl-5-methyliminopent-3-en-2-one (CID 123560270) is 4-methyl-5-methyliminopent-3-en-2-one.
What is the SMILES notation for 4-methyl-5-methyliminopent-3-en-2-one?
The canonical SMILES for 4-methyl-5-methyliminopent-3-en-2-one is C/N=C/C(C)=CC(C)=O.
What is the InChIKey of 4-methyl-5-methyliminopent-3-en-2-one?
The InChIKey is KSHQGZPVFYRGGF-ZDAFHCPXSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(5-8-3)4-7(2)9/h4-5H,1-3H3/b6-4?,8-5+.
What are the key properties of 4-methyl-5-methyliminopent-3-en-2-one?
4-methyl-5-methyliminopent-3-en-2-one has a molecular weight of 125.17 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-methyliminopent-3-en-2-one is sourced from PubChem (CID 123560270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).