5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid

C13H11BrN2O4 — CID 115297434

IUPAC5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)NCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C13H11BrN2O4/c14-10-3-1-7(15)5-9(10)12(17)16-6-8-2-4-11(20-8)13(18)19/h1-5H,6,15H2,(H,16,17)(H,18,19)
InChIKeyYUXNFHVATMEQAN-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.25
Rot. Bonds4

About 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid

5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 115297434) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid
PubChem CID115297434
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)NCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C13H11BrN2O4/c14-10-3-1-7(15)5-9(10)12(17)16-6-8-2-4-11(20-8)13(18)19/h1-5H,6,15H2,(H,16,17)(H,18,19)
InChIKeyYUXNFHVATMEQAN-UHFFFAOYSA-N
XLogP2.25
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic 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

5-[[(5-amino-2-bromobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 115297449
5-amino-2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106368587
5-amino-2-bromo-N-[(2-ethylphenyl)methyl]benzamide
CID 64682347
5-amino-2-bromo-N-[(3-carbamoylphenyl)methyl]benzamide
CID 115297287
5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid
CID 107728163
5-amino-2-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211065
(2S)-4-[(5-amino-2-bromobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006881
5-amino-2-bromo-N-[(2-methoxy-4-pyridinyl)methyl]benzamide
CID 62990194
5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114367941
5-amino-2-bromo-N-(2,3-dimethylbutyl)benzamide
CID 64568794
5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62634342
5-amino-2-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357739

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid (CID 115297434) is 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid is Nc1ccc(Br)c(C(=O)NCc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is YUXNFHVATMEQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c14-10-3-1-7(15)5-9(10)12(17)16-6-8-2-4-11(20-8)13(18)19/h1-5H,6,15H2,(H,16,17)(H,18,19).
What are the key properties of 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid?
5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 339.15 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 115297434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).