2-imino-6-methylheptanoic acid

C8H15NO2 — CID 54080866

IUPAC2-imino-6-methylheptanoic acid
SMILES[H]/N=C(\CCCC(C)C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)4-3-5-7(9)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/b9-7+
InChIKeyMNADGVTUPABMTL-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.92
Rot. Bonds5

About 2-imino-6-methylheptanoic acid

2-imino-6-methylheptanoic acid (PubChem CID 54080866) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-imino-6-methylheptanoic acid.

Molecular Properties

Compound Name2-imino-6-methylheptanoic acid
PubChem CID54080866
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-imino-6-methylheptanoic acid
SMILES[H]/N=C(\CCCC(C)C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)4-3-5-7(9)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/b9-7+
InChIKeyMNADGVTUPABMTL-VQHVLOKHSA-N
XLogP1.92
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-imino-6-methylheptanoic 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 2-imino-6-methylheptanoic acid?
The IUPAC name of 2-imino-6-methylheptanoic acid (CID 54080866) is 2-imino-6-methylheptanoic acid.
What is the SMILES notation for 2-imino-6-methylheptanoic acid?
The canonical SMILES for 2-imino-6-methylheptanoic acid is [H]/N=C(\CCCC(C)C)C(=O)O.
What is the InChIKey of 2-imino-6-methylheptanoic acid?
The InChIKey is MNADGVTUPABMTL-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)4-3-5-7(9)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/b9-7+.
What are the key properties of 2-imino-6-methylheptanoic acid?
2-imino-6-methylheptanoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-6-methylheptanoic acid is sourced from PubChem (CID 54080866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).