4-iminopent-2-enoic acid

C5H7NO2 — CID 123264054

IUPAC4-iminopent-2-enoic acid
SMILES[H]/N=C(\C)C=CC(=O)O
InChIInChI=1S/C5H7NO2/c1-4(6)2-3-5(7)8/h2-3,6H,1H3,(H,7,8)/b3-2?,6-4+
InChIKeyJYEUOXJFFJFFNL-KMSZJSRBSA-N
MW113.12 g/mol
LogP0.67
Rot. Bonds2

About 4-iminopent-2-enoic acid

4-iminopent-2-enoic acid (PubChem CID 123264054) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 4-iminopent-2-enoic acid.

Molecular Properties

Compound Name4-iminopent-2-enoic acid
PubChem CID123264054
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name4-iminopent-2-enoic acid
SMILES[H]/N=C(\C)C=CC(=O)O
InChIInChI=1S/C5H7NO2/c1-4(6)2-3-5(7)8/h2-3,6H,1H3,(H,7,8)/b3-2?,6-4+
InChIKeyJYEUOXJFFJFFNL-KMSZJSRBSA-N
XLogP0.67
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-iminopent-2-enoic acid 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 4-iminopent-2-enoic acid?
The IUPAC name of 4-iminopent-2-enoic acid (CID 123264054) is 4-iminopent-2-enoic acid.
What is the SMILES notation for 4-iminopent-2-enoic acid?
The canonical SMILES for 4-iminopent-2-enoic acid is [H]/N=C(\C)C=CC(=O)O.
What is the InChIKey of 4-iminopent-2-enoic acid?
The InChIKey is JYEUOXJFFJFFNL-KMSZJSRBSA-N. The full InChI is InChI=1S/C5H7NO2/c1-4(6)2-3-5(7)8/h2-3,6H,1H3,(H,7,8)/b3-2?,6-4+.
What are the key properties of 4-iminopent-2-enoic acid?
4-iminopent-2-enoic acid has a molecular weight of 113.12 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminopent-2-enoic acid is sourced from PubChem (CID 123264054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).