5-iminohex-2-enedioic acid

C6H7NO4 — CID 54218649

IUPAC5-iminohex-2-enedioic acid
SMILES[H]/N=C(\CC=CC(=O)O)C(=O)O
InChIInChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1,3,7H,2H2,(H,8,9)(H,10,11)/b3-1?,7-4+
InChIKeyQAYXQINRLLPSSR-FGGFPXJISA-N
MW157.12 g/mol
LogP0.12
Rot. Bonds4

About 5-iminohex-2-enedioic acid

5-iminohex-2-enedioic acid (PubChem CID 54218649) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is 5-iminohex-2-enedioic acid.

Molecular Properties

Compound Name5-iminohex-2-enedioic acid
PubChem CID54218649
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name5-iminohex-2-enedioic acid
SMILES[H]/N=C(\CC=CC(=O)O)C(=O)O
InChIInChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1,3,7H,2H2,(H,8,9)(H,10,11)/b3-1?,7-4+
InChIKeyQAYXQINRLLPSSR-FGGFPXJISA-N
XLogP0.12
TPSA98.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iminohex-2-enedioic 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 5-iminohex-2-enedioic acid?
The IUPAC name of 5-iminohex-2-enedioic acid (CID 54218649) is 5-iminohex-2-enedioic acid.
What is the SMILES notation for 5-iminohex-2-enedioic acid?
The canonical SMILES for 5-iminohex-2-enedioic acid is [H]/N=C(\CC=CC(=O)O)C(=O)O.
What is the InChIKey of 5-iminohex-2-enedioic acid?
The InChIKey is QAYXQINRLLPSSR-FGGFPXJISA-N. The full InChI is InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1,3,7H,2H2,(H,8,9)(H,10,11)/b3-1?,7-4+.
What are the key properties of 5-iminohex-2-enedioic acid?
5-iminohex-2-enedioic acid has a molecular weight of 157.12 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iminohex-2-enedioic acid is sourced from PubChem (CID 54218649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).