(2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one

C12H15NO — CID 89258971

IUPAC(2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one
SMILESC/C=C\C=C(/C)C(=O)C1=CCNC=C1
InChIInChI=1S/C12H15NO/c1-3-4-5-10(2)12(14)11-6-8-13-9-7-11/h3-8,13H,9H2,1-2H3/b4-3-,10-5+
InChIKeyWEJQWEHGYNKHNF-DXWLQBKVSA-N
MW189.26 g/mol
LogP2.12
Rot. Bonds3

About (2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one

(2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one (PubChem CID 89258971) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one
PubChem CID89258971
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one
SMILESC/C=C\C=C(/C)C(=O)C1=CCNC=C1
InChIInChI=1S/C12H15NO/c1-3-4-5-10(2)12(14)11-6-8-13-9-7-11/h3-8,13H,9H2,1-2H3/b4-3-,10-5+
InChIKeyWEJQWEHGYNKHNF-DXWLQBKVSA-N
XLogP2.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one (CID 89258971) is (2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one is C/C=C\C=C(/C)C(=O)C1=CCNC=C1.
What is the InChIKey of (2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one?
The InChIKey is WEJQWEHGYNKHNF-DXWLQBKVSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-4-5-10(2)12(14)11-6-8-13-9-7-11/h3-8,13H,9H2,1-2H3/b4-3-,10-5+.
What are the key properties of (2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one?
(2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(1,2-dihydropyridin-4-yl)-2-methylhexa-2,4-dien-1-one is sourced from PubChem (CID 89258971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).