(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one

C7H9NO — CID 118428989

IUPAC(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one
SMILESC=CC(=O)/C(C)=C/N=C
InChIInChI=1S/C7H9NO/c1-4-7(9)6(2)5-8-3/h4-5H,1,3H2,2H3/b6-5+
InChIKeyRLYVHTCGJNIQSV-AATRIKPKSA-N
MW123.15 g/mol
LogP1.35
Rot. Bonds3

About (1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one

(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one (PubChem CID 118428989) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one
PubChem CID118428989
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one
SMILESC=CC(=O)/C(C)=C/N=C
InChIInChI=1S/C7H9NO/c1-4-7(9)6(2)5-8-3/h4-5H,1,3H2,2H3/b6-5+
InChIKeyRLYVHTCGJNIQSV-AATRIKPKSA-N
XLogP1.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.35
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-methyl-4-(methylideneamino)but-3-en-2-one
CID 123257729
azane;2-methylpenta-1,4-dien-3-one;hydrochloride
CID 174999839
tris(but-3-en-2-one);tungsten
CID 54606302
but-3-en-2-one;hydrochloride
CID 172746503
(1E)-1-(methylideneamino)buta-1,3-dien-2-ol
CID 143277804
[(E)-1,2-bis(methylideneamino)ethenyl] acetate
CID 143985283
(E)-N-ethenyl-1-(methylideneamino)prop-1-en-2-amine
CID 156715477
N-[(1Z,4E,6E)-2-ethenyl-7-fluoro-4-methyl-3-methylideneocta-1,4,6-trienyl]methanimine
CID 170568622
methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate
CID 143469115
methane;N-methylmethanimine;propan-2-one;prop-1-ene
CID 159454527
N-[(1Z,3E)-2-ethenyl-3-(methylideneamino)penta-1,3-dienyl]methanimine
CID 130351407
N-methylidene-4-oxo-3-prop-2-enoylhexa-2,5-dienamide
CID 142712823

Frequently Asked Questions

What is the IUPAC name of (1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one?
The IUPAC name of (1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one (CID 118428989) is (1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one.
What is the SMILES notation for (1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one?
The canonical SMILES for (1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one is C=CC(=O)/C(C)=C/N=C.
What is the InChIKey of (1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one?
The InChIKey is RLYVHTCGJNIQSV-AATRIKPKSA-N. The full InChI is InChI=1S/C7H9NO/c1-4-7(9)6(2)5-8-3/h4-5H,1,3H2,2H3/b6-5+.
What are the key properties of (1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one?
(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one has a molecular weight of 123.15 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one is sourced from PubChem (CID 118428989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).