4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid

C12H11BrO4 — CID 141440090

IUPAC4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid
SMILESC=C(CCOC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H11BrO4/c1-8(11(14)15)6-7-17-12(16)9-4-2-3-5-10(9)13/h2-5H,1,6-7H2,(H,14,15)
InChIKeyNHSGEOWQHUZICW-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.64
Rot. Bonds5

About 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid

4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid (PubChem CID 141440090) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid
PubChem CID141440090
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid
SMILESC=C(CCOC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H11BrO4/c1-8(11(14)15)6-7-17-12(16)9-4-2-3-5-10(9)13/h2-5H,1,6-7H2,(H,14,15)
InChIKeyNHSGEOWQHUZICW-UHFFFAOYSA-N
XLogP2.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic 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

ethane;propyl 2-bromobenzoate
CID 90697369
2-(2-bromobenzoyl)oxyethyl-dimethylazanium chloride
CID 44658058
4-(2,6-dibromophenoxy)-2-methylidenebutanoic acid
CID 57064682
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
8-benzoyloxy-2-methylideneoctanoic acid
CID 54049713
3-(dipropylamino)propyl 2-bromobenzoate;hydrochloride
CID 163330081
[2-(2-bromobenzoyl)oxy-2-methylpropyl] 2-bromobenzoate
CID 23126042
2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 57040443
(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115
[4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate
CID 17143087

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid?
The IUPAC name of 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid (CID 141440090) is 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid?
The canonical SMILES for 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid is C=C(CCOC(=O)c1ccccc1Br)C(=O)O.
What is the InChIKey of 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid?
The InChIKey is NHSGEOWQHUZICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-8(11(14)15)6-7-17-12(16)9-4-2-3-5-10(9)13/h2-5H,1,6-7H2,(H,14,15).
What are the key properties of 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid?
4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid has a molecular weight of 299.12 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromobenzoyl)oxy-2-methylidenebutanoic acid is sourced from PubChem (CID 141440090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).