N,2,3-trimethyl-4-oxohexa-2,5-dienamide

C9H13NO2 — CID 141236596

IUPACN,2,3-trimethyl-4-oxohexa-2,5-dienamide
SMILESC=CC(=O)C(C)=C(C)C(=O)NC
InChIInChI=1S/C9H13NO2/c1-5-8(11)6(2)7(3)9(12)10-4/h5H,1H2,2-4H3,(H,10,12)
InChIKeyWGRDIMRPBVFXMX-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.82
Rot. Bonds3

About N,2,3-trimethyl-4-oxohexa-2,5-dienamide

N,2,3-trimethyl-4-oxohexa-2,5-dienamide (PubChem CID 141236596) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N,2,3-trimethyl-4-oxohexa-2,5-dienamide.

Molecular Properties

Compound NameN,2,3-trimethyl-4-oxohexa-2,5-dienamide
PubChem CID141236596
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN,2,3-trimethyl-4-oxohexa-2,5-dienamide
SMILESC=CC(=O)C(C)=C(C)C(=O)NC
InChIInChI=1S/C9H13NO2/c1-5-8(11)6(2)7(3)9(12)10-4/h5H,1H2,2-4H3,(H,10,12)
InChIKeyWGRDIMRPBVFXMX-UHFFFAOYSA-N
XLogP0.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N,2,3-trimethyl-4-oxohexa-2,5-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 159556955
CID 159556955
(2E)-2-ethenyl-N,4-dimethylpenta-2,4-dienamide
CID 142527860
N,N'-di((113C)methyl)oxamide
CID 169438737
2,5-dimethyl-4-prop-2-enoylocta-1,4,7-triene-3,6-dione
CID 57132284
N,2-dimethylprop-2-enamide;ethane
CID 142291054
methanol;bis(N-methylprop-2-enamide)
CID 175170531
3-hydroxy-N,2,4-trimethylpent-2-enamide
CID 141458418
azane;2-methylpenta-1,4-dien-3-one;hydrochloride
CID 174999839
butane;(2E)-N,2-dimethylpenta-2,4-dienamide
CID 143504833
methoxymethane;methyl 2-oxobut-3-enoate;propane
CID 178123671
N,N-dimethylacetamide;N-methylprop-2-enamide
CID 174991436
tris(but-3-en-2-one);tungsten
CID 54606302

Frequently Asked Questions

What is the IUPAC name of N,2,3-trimethyl-4-oxohexa-2,5-dienamide?
The IUPAC name of N,2,3-trimethyl-4-oxohexa-2,5-dienamide (CID 141236596) is N,2,3-trimethyl-4-oxohexa-2,5-dienamide.
What is the SMILES notation for N,2,3-trimethyl-4-oxohexa-2,5-dienamide?
The canonical SMILES for N,2,3-trimethyl-4-oxohexa-2,5-dienamide is C=CC(=O)C(C)=C(C)C(=O)NC.
What is the InChIKey of N,2,3-trimethyl-4-oxohexa-2,5-dienamide?
The InChIKey is WGRDIMRPBVFXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-8(11)6(2)7(3)9(12)10-4/h5H,1H2,2-4H3,(H,10,12).
What are the key properties of N,2,3-trimethyl-4-oxohexa-2,5-dienamide?
N,2,3-trimethyl-4-oxohexa-2,5-dienamide has a molecular weight of 167.21 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,3-trimethyl-4-oxohexa-2,5-dienamide is sourced from PubChem (CID 141236596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).