(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one

C11H13N3O2 — CID 135737510

IUPAC(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1cccnc1N)=C(\C)O
InChIInChI=1S/C11H13N3O2/c1-7(15)9(8(2)16)6-14-10-4-3-5-13-11(10)12/h3-6,15H,1-2H3,(H2,12,13)/b9-7+,14-6+
InChIKeyUNEOECWAERHHLY-APMNVIHWSA-N
MW219.24 g/mol
LogP1.79
Rot. Bonds3

About (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one

(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 135737510) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one
PubChem CID135737510
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1cccnc1N)=C(\C)O
InChIInChI=1S/C11H13N3O2/c1-7(15)9(8(2)16)6-14-10-4-3-5-13-11(10)12/h3-6,15H,1-2H3,(H2,12,13)/b9-7+,14-6+
InChIKeyUNEOECWAERHHLY-APMNVIHWSA-N
XLogP1.79
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one (CID 135737510) is (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/c1cccnc1N)=C(\C)O.
What is the InChIKey of (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is UNEOECWAERHHLY-APMNVIHWSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7(15)9(8(2)16)6-14-10-4-3-5-13-11(10)12/h3-6,15H,1-2H3,(H2,12,13)/b9-7+,14-6+.
What are the key properties of (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one?
(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 219.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135737510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).