3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one

C12H15N3O — CID 137457795

IUPAC3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one
SMILESC=N/C=C(C)\C=C(/C)n1cccc(N)c1=O
InChIInChI=1S/C12H15N3O/c1-9(8-14-3)7-10(2)15-6-4-5-11(13)12(15)16/h4-8H,3,13H2,1-2H3/b9-8-,10-7+
InChIKeyWSWRJPYPUXXZAU-ABGYPUNPSA-N
MW217.27 g/mol
LogP1.90
Rot. Bonds3

About 3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one

3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one (PubChem CID 137457795) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one.

Molecular Properties

Compound Name3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one
PubChem CID137457795
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one
SMILESC=N/C=C(C)\C=C(/C)n1cccc(N)c1=O
InChIInChI=1S/C12H15N3O/c1-9(8-14-3)7-10(2)15-6-4-5-11(13)12(15)16/h4-8H,3,13H2,1-2H3/b9-8-,10-7+
InChIKeyWSWRJPYPUXXZAU-ABGYPUNPSA-N
XLogP1.90
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one?
The IUPAC name of 3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one (CID 137457795) is 3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one.
What is the SMILES notation for 3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one?
The canonical SMILES for 3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one is C=N/C=C(C)\C=C(/C)n1cccc(N)c1=O.
What is the InChIKey of 3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one?
The InChIKey is WSWRJPYPUXXZAU-ABGYPUNPSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9(8-14-3)7-10(2)15-6-4-5-11(13)12(15)16/h4-8H,3,13H2,1-2H3/b9-8-,10-7+.
What are the key properties of 3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one?
3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one has a molecular weight of 217.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2E,4Z)-4-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]pyridin-2-one is sourced from PubChem (CID 137457795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).