5-imino-2-methylhex-2-enoic acid

C7H11NO2 — CID 123627571

IUPAC5-imino-2-methylhex-2-enoic acid
SMILES[H]/N=C(\C)CC=C(C)C(=O)O
InChIInChI=1S/C7H11NO2/c1-5(7(9)10)3-4-6(2)8/h3,8H,4H2,1-2H3,(H,9,10)/b5-3?,8-6+
InChIKeyKDGWWGFHFKOZEV-NIXDYCKDSA-N
MW141.17 g/mol
LogP1.45
Rot. Bonds3

About 5-imino-2-methylhex-2-enoic acid

5-imino-2-methylhex-2-enoic acid (PubChem CID 123627571) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 5-imino-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name5-imino-2-methylhex-2-enoic acid
PubChem CID123627571
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name5-imino-2-methylhex-2-enoic acid
SMILES[H]/N=C(\C)CC=C(C)C(=O)O
InChIInChI=1S/C7H11NO2/c1-5(7(9)10)3-4-6(2)8/h3,8H,4H2,1-2H3,(H,9,10)/b5-3?,8-6+
InChIKeyKDGWWGFHFKOZEV-NIXDYCKDSA-N
XLogP1.45
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.45
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 5-imino-2-methylhex-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 5-imino-2-methylhex-2-enoic acid?
The IUPAC name of 5-imino-2-methylhex-2-enoic acid (CID 123627571) is 5-imino-2-methylhex-2-enoic acid.
What is the SMILES notation for 5-imino-2-methylhex-2-enoic acid?
The canonical SMILES for 5-imino-2-methylhex-2-enoic acid is [H]/N=C(\C)CC=C(C)C(=O)O.
What is the InChIKey of 5-imino-2-methylhex-2-enoic acid?
The InChIKey is KDGWWGFHFKOZEV-NIXDYCKDSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5(7(9)10)3-4-6(2)8/h3,8H,4H2,1-2H3,(H,9,10)/b5-3?,8-6+.
What are the key properties of 5-imino-2-methylhex-2-enoic acid?
5-imino-2-methylhex-2-enoic acid has a molecular weight of 141.17 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2-methylhex-2-enoic acid is sourced from PubChem (CID 123627571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).