4-(2-bromoanilino)-4-oxobutanoic acid

C10H10BrNO3 — CID 744789

IUPAC4-(2-bromoanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1Br
InChIInChI=1S/C10H10BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyVKQWIXDBLNALTB-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.25
Rot. Bonds4

About 4-(2-bromoanilino)-4-oxobutanoic acid

4-(2-bromoanilino)-4-oxobutanoic acid (PubChem CID 744789) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 4-(2-bromoanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromoanilino)-4-oxobutanoic acid
PubChem CID744789
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name4-(2-bromoanilino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1Br
InChIInChI=1S/C10H10BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyVKQWIXDBLNALTB-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(2-bromoanilino)-4-oxobutanoic 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

N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
4-(2-bromoanilino)-4-oxobutanoate
CID 6935665
N-(2-bromophenyl)butanamide
CID 732405
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
5-(2-bromoanilino)-5-oxopentanoate
CID 6939173
4-oxo-4-(2-sulfamoylanilino)butanoic acid
CID 61129519
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
(2-bromophenyl)carbamic acid
CID 15021878
3-amino-N-(2-bromophenyl)-3-sulfanylidenepropanamide
CID 28942474
N-(2-bromophenyl)-3-(4-fluorophenyl)propanamide
CID 51194781
N-(2-bromophenyl)-3-pyrrolidin-1-ylpropanamide
CID 47148429

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromoanilino)-4-oxobutanoic acid (CID 744789) is 4-(2-bromoanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromoanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromoanilino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccccc1Br.
What is the InChIKey of 4-(2-bromoanilino)-4-oxobutanoic acid?
The InChIKey is VKQWIXDBLNALTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 4-(2-bromoanilino)-4-oxobutanoic acid?
4-(2-bromoanilino)-4-oxobutanoic acid has a molecular weight of 272.10 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)-4-oxobutanoic acid is sourced from PubChem (CID 744789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).