1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one

C14H18N2O2 — CID 142598979

IUPAC1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one
SMILES[H]/N=C/C(=C\C)/C=C/C(=O)N1CC(C)(C)C=CC1=O
InChIInChI=1S/C14H18N2O2/c1-4-11(9-15)5-6-12(17)16-10-14(2,3)8-7-13(16)18/h4-9,15H,10H2,1-3H3/b6-5+,11-4-,15-9+
InChIKeyATFJDLHXSYBCGC-ROFFMIRESA-N
MW246.31 g/mol
LogP2.09
Rot. Bonds3

About 1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one

1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one (PubChem CID 142598979) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one.

Molecular Properties

Compound Name1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one
PubChem CID142598979
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one
SMILES[H]/N=C/C(=C\C)/C=C/C(=O)N1CC(C)(C)C=CC1=O
InChIInChI=1S/C14H18N2O2/c1-4-11(9-15)5-6-12(17)16-10-14(2,3)8-7-13(16)18/h4-9,15H,10H2,1-3H3/b6-5+,11-4-,15-9+
InChIKeyATFJDLHXSYBCGC-ROFFMIRESA-N
XLogP2.09
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one?
The IUPAC name of 1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one (CID 142598979) is 1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one.
What is the SMILES notation for 1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one?
The canonical SMILES for 1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one is [H]/N=C/C(=C\C)/C=C/C(=O)N1CC(C)(C)C=CC1=O.
What is the InChIKey of 1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one?
The InChIKey is ATFJDLHXSYBCGC-ROFFMIRESA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-11(9-15)5-6-12(17)16-10-14(2,3)8-7-13(16)18/h4-9,15H,10H2,1-3H3/b6-5+,11-4-,15-9+.
What are the key properties of 1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one?
1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one has a molecular weight of 246.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-4-methanimidoylhexa-2,4-dienoyl]-3,3-dimethyl-2H-pyridin-6-one is sourced from PubChem (CID 142598979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).