5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid

C13H11BrN2O4 — CID 62074358

IUPAC5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccco1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H11BrN2O4/c14-8-3-4-11(10(6-8)12(17)18)16-13(19)15-7-9-2-1-5-20-9/h1-6H,7H2,(H,17,18)(H2,15,16,19)
InChIKeyOCNAFXODTWZRND-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.06
Rot. Bonds4

About 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid

5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 62074358) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID62074358
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccco1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H11BrN2O4/c14-8-3-4-11(10(6-8)12(17)18)16-13(19)15-7-9-2-1-5-20-9/h1-6H,7H2,(H,17,18)(H2,15,16,19)
InChIKeyOCNAFXODTWZRND-UHFFFAOYSA-N
XLogP3.06
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic 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

4-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 61187529
4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 107813898
2,5-dibromo-N-(furan-2-ylmethyl)benzamide
CID 114369742
5-bromo-2-chloro-N-(furan-2-ylmethyl)benzamide
CID 896756
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
CID 62075045
5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403618
2-[2-(furan-2-yl)ethylcarbamoylamino]-5-iodobenzoic acid
CID 63111380
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 108899432
3-(furan-2-ylmethylcarbamoylamino)-4-methylbenzoic acid
CID 61189153
5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 62074372
5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402962
5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382748

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid (CID 62074358) is 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ccco1)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is OCNAFXODTWZRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c14-8-3-4-11(10(6-8)12(17)18)16-13(19)15-7-9-2-1-5-20-9/h1-6H,7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid?
5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 339.15 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62074358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).