(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid

C11H11BrO2 — CID 88925191

IUPAC(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
SMILESCC/C(=C/c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrO2/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-7H,2H2,1H3,(H,13,14)/b9-6-
InChIKeyRGTZGHIGJMHFRI-TWGQIWQCSA-N
MW255.11 g/mol
LogP3.33
Rot. Bonds3

About (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid

(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid (PubChem CID 88925191) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
PubChem CID88925191
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
SMILESCC/C(=C/c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrO2/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-7H,2H2,1H3,(H,13,14)/b9-6-
InChIKeyRGTZGHIGJMHFRI-TWGQIWQCSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid
CID 82160259
3-[2-[(3-bromophenyl)methylidene]butanoyloxy]propanoic acid
CID 175447032
2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride
CID 142760496
2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid
CID 67390376
3-(3-bromophenyl)-2-methoxyprop-2-enoic acid
CID 67763636
(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 67317624
(2E)-2-[deuterio(phenyl)methylidene]butanoic acid
CID 132571656
methyl (Z)-2-(bromomethyl)-3-(3-bromophenyl)prop-2-enoate
CID 11624149
2-[(3-butanoyloxyphenyl)methylidene]butanoic acid
CID 54201876
2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid
CID 67390868
1-bromo-3-[(E)-2-methylhept-1-enyl]benzene
CID 173028155
3-(3-bromophenyl)-N,2-dimethylprop-2-en-1-amine
CID 79340471

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid?
The IUPAC name of (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid (CID 88925191) is (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid.
What is the SMILES notation for (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid?
The canonical SMILES for (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid is CC/C(=C/c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid?
The InChIKey is RGTZGHIGJMHFRI-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-7H,2H2,1H3,(H,13,14)/b9-6-.
What are the key properties of (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid?
(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid has a molecular weight of 255.11 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromophenyl)methylidene]butanoic acid is sourced from PubChem (CID 88925191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).