2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid

C12H14BrNO3 — CID 136910967

IUPAC2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
SMILESCC(C)C(/N=C/c1cc(Br)ccc1O)C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-7(2)11(12(16)17)14-6-8-5-9(13)3-4-10(8)15/h3-7,11,15H,1-2H3,(H,16,17)/b14-6+
InChIKeyMALUAUCEHOLQEK-MKMNVTDBSA-N
MW300.15 g/mol
LogP2.68
Rot. Bonds4

About 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid

2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid (PubChem CID 136910967) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
PubChem CID136910967
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
SMILESCC(C)C(/N=C/c1cc(Br)ccc1O)C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-7(2)11(12(16)17)14-6-8-5-9(13)3-4-10(8)15/h3-7,11,15H,1-2H3,(H,16,17)/b14-6+
InChIKeyMALUAUCEHOLQEK-MKMNVTDBSA-N
XLogP2.68
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic 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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid (CID 136910967) is 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid is CC(C)C(/N=C/c1cc(Br)ccc1O)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The InChIKey is MALUAUCEHOLQEK-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-7(2)11(12(16)17)14-6-8-5-9(13)3-4-10(8)15/h3-7,11,15H,1-2H3,(H,16,17)/b14-6+.
What are the key properties of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid is sourced from PubChem (CID 136910967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).