2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid

C10H8BrNO5 — CID 21152114

IUPAC2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(CBr)Nc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C10H8BrNO5/c11-4-7(13)12-8-5(9(14)15)2-1-3-6(8)10(16)17/h1-3H,4H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyJJWCRUQCMXACPM-UHFFFAOYSA-N
MW302.08 g/mol
LogP1.42
Rot. Bonds4

About 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid

2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 21152114) has the molecular formula C10H8BrNO5 and a molecular weight of 302.08 g/mol. Its IUPAC name is 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID21152114
Molecular FormulaC10H8BrNO5
Molecular Weight302.08 g/mol
Exact Mass300.96
IUPAC Name2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(CBr)Nc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C10H8BrNO5/c11-4-7(13)12-8-5(9(14)15)2-1-3-6(8)10(16)17/h1-3H,4H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyJJWCRUQCMXACPM-UHFFFAOYSA-N
XLogP1.42
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic 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

3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
N-(2-benzoyl-6-chlorophenyl)-2-bromoacetamide
CID 154233494
2,3-bis[(2-iodoacetyl)amino]benzoic acid
CID 18363669
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
3-bromo-2-[[2-(3-chlorophenyl)acetyl]amino]benzoic acid
CID 63112855
3-bromo-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112944
2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
CID 107596792
2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
CID 110465790
2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 22768017
N-(2-benzoyl-6-nitrophenyl)-2-bromoacetamide
CID 154119488
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-bromobenzoic acid
CID 63113236

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid (CID 21152114) is 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid is O=C(CBr)Nc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is JJWCRUQCMXACPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO5/c11-4-7(13)12-8-5(9(14)15)2-1-3-6(8)10(16)17/h1-3H,4H2,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid?
2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 302.08 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21152114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).