3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one

C12H14N2O — CID 129100499

IUPAC3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one
SMILESC=C/C=C(\C=C/C)c1c[nH]c(=O)c(N)c1
InChIInChI=1S/C12H14N2O/c1-3-5-9(6-4-2)10-7-11(13)12(15)14-8-10/h3-8H,1,13H2,2H3,(H,14,15)/b6-4-,9-5+
InChIKeyLDTOSCHONCOJHP-QUNSIMLLSA-N
MW202.26 g/mol
LogP2.10
Rot. Bonds3

About 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one

3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one (PubChem CID 129100499) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one
PubChem CID129100499
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one
SMILESC=C/C=C(\C=C/C)c1c[nH]c(=O)c(N)c1
InChIInChI=1S/C12H14N2O/c1-3-5-9(6-4-2)10-7-11(13)12(15)14-8-10/h3-8H,1,13H2,2H3,(H,14,15)/b6-4-,9-5+
InChIKeyLDTOSCHONCOJHP-QUNSIMLLSA-N
XLogP2.10
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one?
The IUPAC name of 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one (CID 129100499) is 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one is C=C/C=C(\C=C/C)c1c[nH]c(=O)c(N)c1.
What is the InChIKey of 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one?
The InChIKey is LDTOSCHONCOJHP-QUNSIMLLSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-5-9(6-4-2)10-7-11(13)12(15)14-8-10/h3-8H,1,13H2,2H3,(H,14,15)/b6-4-,9-5+.
What are the key properties of 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one?
3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one has a molecular weight of 202.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 129100499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).