4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one

C14H15N3O — CID 89265950

IUPAC4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one
SMILESC/C(=C\C=C(\N)C1=NC=CC1)c1cc[nH]c(=O)c1
InChIInChI=1S/C14H15N3O/c1-10(11-6-8-17-14(18)9-11)4-5-12(15)13-3-2-7-16-13/h2,4-9H,3,15H2,1H3,(H,17,18)/b10-4+,12-5+
InChIKeyNBJAIWXFCUCMJD-JBZDOKMESA-N
MW241.29 g/mol
LogP1.98
Rot. Bonds3

About 4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one

4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one (PubChem CID 89265950) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one
PubChem CID89265950
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one
SMILESC/C(=C\C=C(\N)C1=NC=CC1)c1cc[nH]c(=O)c1
InChIInChI=1S/C14H15N3O/c1-10(11-6-8-17-14(18)9-11)4-5-12(15)13-3-2-7-16-13/h2,4-9H,3,15H2,1H3,(H,17,18)/b10-4+,12-5+
InChIKeyNBJAIWXFCUCMJD-JBZDOKMESA-N
XLogP1.98
TPSA71.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one (CID 89265950) is 4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one is C/C(=C\C=C(\N)C1=NC=CC1)c1cc[nH]c(=O)c1.
What is the InChIKey of 4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one?
The InChIKey is NBJAIWXFCUCMJD-JBZDOKMESA-N. The full InChI is InChI=1S/C14H15N3O/c1-10(11-6-8-17-14(18)9-11)4-5-12(15)13-3-2-7-16-13/h2,4-9H,3,15H2,1H3,(H,17,18)/b10-4+,12-5+.
What are the key properties of 4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one?
4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one has a molecular weight of 241.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-amino-5-(3H-pyrrol-2-yl)penta-2,4-dien-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 89265950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).