(Z)-3-methyl-1-methyliminopent-3-en-2-one

C7H11NO — CID 91074948

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

About (Z)-3-methyl-1-methyliminopent-3-en-2-one

(Z)-3-methyl-1-methyliminopent-3-en-2-one (PubChem CID 91074948) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (Z)-3-methyl-1-methyliminopent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-methyl-1-methyliminopent-3-en-2-one
PubChem CID91074948
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(Z)-3-methyl-1-methyliminopent-3-en-2-one
SMILESC/C=C(/C)C(=O)/C=N/C
InChIInChI=1S/C7H11NO/c1-4-6(2)7(9)5-8-3/h4-5H,1-3H3/b6-4-,8-5+
InChIKeyDTWAGRKVSYZAMP-QXMOYCCXSA-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

1-Diazo-4-methylpent-3-en-2-one
CID 72732443
(E)-1-diazo-3-methylpent-3-en-2-one
CID 101766693
(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
CID 143691532
4-methyl-2H-pyridin-3-one
CID 18699033
1-(2,5-Dihydropyridin-3-yl)ethanone
CID 53747169
5-ethyl-2H-pyridin-3-one
CID 57672213
5-methyl-2H-pyridin-3-one
CID 59855778
4-Methylpyridine-2,5-dione
CID 73151446
(Z)-1-methyliminopent-3-en-2-one
CID 89246696
1-(4H-azepin-6-yl)ethanone
CID 89756976
(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 (Z)-3-methyl-1-methyliminopent-3-en-2-one?
The IUPAC name of (Z)-3-methyl-1-methyliminopent-3-en-2-one (CID 91074948) is (Z)-3-methyl-1-methyliminopent-3-en-2-one.
What is the SMILES notation for (Z)-3-methyl-1-methyliminopent-3-en-2-one?
The canonical SMILES for (Z)-3-methyl-1-methyliminopent-3-en-2-one is C/C=C(/C)C(=O)/C=N/C.
What is the InChIKey of (Z)-3-methyl-1-methyliminopent-3-en-2-one?
The InChIKey is DTWAGRKVSYZAMP-QXMOYCCXSA-N. The full InChI is InChI=1S/C7H11NO/c1-4-6(2)7(9)5-8-3/h4-5H,1-3H3/b6-4-,8-5+.
What are the key properties of (Z)-3-methyl-1-methyliminopent-3-en-2-one?
(Z)-3-methyl-1-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 (Z)-3-methyl-1-methyliminopent-3-en-2-one is sourced from PubChem (CID 91074948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).