(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one

C12H15NO — CID 123808144

IUPAC(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one
SMILESC=CC(=O)/C=C(\C)C1=C(C)CCC=N1
InChIInChI=1S/C12H15NO/c1-4-11(14)8-10(3)12-9(2)6-5-7-13-12/h4,7-8H,1,5-6H2,2-3H3/b10-8+
InChIKeyPHQJSBWQSFSGEP-CSKARUKUSA-N
MW189.26 g/mol
LogP2.83
Rot. Bonds3

About (4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one

(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one (PubChem CID 123808144) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one
PubChem CID123808144
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one
SMILESC=CC(=O)/C=C(\C)C1=C(C)CCC=N1
InChIInChI=1S/C12H15NO/c1-4-11(14)8-10(3)12-9(2)6-5-7-13-12/h4,7-8H,1,5-6H2,2-3H3/b10-8+
InChIKeyPHQJSBWQSFSGEP-CSKARUKUSA-N
XLogP2.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one?
The IUPAC name of (4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one (CID 123808144) is (4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one.
What is the SMILES notation for (4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one?
The canonical SMILES for (4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one is C=CC(=O)/C=C(\C)C1=C(C)CCC=N1.
What is the InChIKey of (4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one?
The InChIKey is PHQJSBWQSFSGEP-CSKARUKUSA-N. The full InChI is InChI=1S/C12H15NO/c1-4-11(14)8-10(3)12-9(2)6-5-7-13-12/h4,7-8H,1,5-6H2,2-3H3/b10-8+.
What are the key properties of (4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one?
(4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one has a molecular weight of 189.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(5-methyl-3,4-dihydropyridin-6-yl)hexa-1,4-dien-3-one is sourced from PubChem (CID 123808144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).