5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid

C13H10BrNO4 — CID 63652798

IUPAC5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2ccc(Br)o2)cc1C(=O)O
InChIInChI=1S/C13H10BrNO4/c1-7-2-3-8(6-9(7)13(17)18)15-12(16)10-4-5-11(14)19-10/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyXWXYNPSFFGWJCY-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.30
Rot. Bonds3

About 5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid

5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid (PubChem CID 63652798) has the molecular formula C13H10BrNO4 and a molecular weight of 324.13 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid
PubChem CID63652798
Molecular FormulaC13H10BrNO4
Molecular Weight324.13 g/mol
Exact Mass322.98
IUPAC Name5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2ccc(Br)o2)cc1C(=O)O
InChIInChI=1S/C13H10BrNO4/c1-7-2-3-8(6-9(7)13(17)18)15-12(16)10-4-5-11(14)19-10/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyXWXYNPSFFGWJCY-UHFFFAOYSA-N
XLogP3.30
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 730613
5-bromo-N-[4-methyl-3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 60646244
N-(5-acetamido-2-methylphenyl)-5-bromofuran-2-carboxamide
CID 60764727
5-[(2-bromofuran-3-carbonyl)amino]-2-methylbenzoic acid
CID 106851029
5-bromo-N-[3-[(5-bromofuran-2-carbonyl)amino]phenyl]furan-2-carboxamide
CID 3460668
5-bromo-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 1333568
5-[(5-bromo-2-chlorobenzoyl)amino]-2-methylbenzoic acid
CID 63654704
5-[(2,5-dimethylbenzoyl)amino]-2-methylbenzoic acid
CID 63653663
5-bromo-N-(4-hydroxyphenyl)furan-2-carboxamide
CID 973213
5-[(5-bromo-2-fluorobenzoyl)amino]-2-methylbenzoic acid
CID 63653499
1-[4-[(5-bromofuran-2-carbonyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912857
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 82877012

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid (CID 63652798) is 5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)c2ccc(Br)o2)cc1C(=O)O.
What is the InChIKey of 5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid?
The InChIKey is XWXYNPSFFGWJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4/c1-7-2-3-8(6-9(7)13(17)18)15-12(16)10-4-5-11(14)19-10/h2-6H,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid?
5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid has a molecular weight of 324.13 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 63652798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).