4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid

C13H11BrN2O4 — CID 107813898

IUPAC4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccco1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H11BrN2O4/c14-10-4-3-8(12(17)18)6-11(10)16-13(19)15-7-9-2-1-5-20-9/h1-6H,7H2,(H,17,18)(H2,15,16,19)
InChIKeySGKNUMNNGFASBX-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.06
Rot. Bonds4

About 4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid

4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 107813898) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID107813898
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccco1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H11BrN2O4/c14-10-4-3-8(12(17)18)6-11(10)16-13(19)15-7-9-2-1-5-20-9/h1-6H,7H2,(H,17,18)(H2,15,16,19)
InChIKeySGKNUMNNGFASBX-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

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Related Compounds

3-(furan-2-ylmethylcarbamoylamino)-4-methylbenzoic acid
CID 61189153
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 107812592
5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 62074358
4-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 61187529
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 107813940
2-[(furan-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325057
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid (CID 107813898) is 4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ccco1)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is SGKNUMNNGFASBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c14-10-4-3-8(12(17)18)6-11(10)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 4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid?
4-bromo-3-(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 4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107813898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).