4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid

C13H10BrNO4 — CID 54933050

IUPAC4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)o1
InChIInChI=1S/C13H10BrNO4/c1-7-2-5-11(19-7)12(16)15-10-6-8(14)3-4-9(10)13(17)18/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyCXQQNIPFJXEGFV-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.30
Rot. Bonds3

About 4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid

4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid (PubChem CID 54933050) has the molecular formula C13H10BrNO4 and a molecular weight of 324.13 g/mol. Its IUPAC name is 4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
PubChem CID54933050
Molecular FormulaC13H10BrNO4
Molecular Weight324.13 g/mol
Exact Mass322.98
IUPAC Name4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)o1
InChIInChI=1S/C13H10BrNO4/c1-7-2-5-11(19-7)12(16)15-10-6-8(14)3-4-9(10)13(17)18/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyCXQQNIPFJXEGFV-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

N-(2-amino-4-bromophenyl)-5-methylfuran-2-carboxamide
CID 43130501
5-fluoro-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 28779501
4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 107812493
2-methyl-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 60748960
2-fluoro-4-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 103791548
4-bromo-2-[(2-chloro-4-methylbenzoyl)amino]benzoic acid
CID 106860507
5-bromo-2-[(5-ethylfuran-2-carbonyl)amino]benzoic acid
CID 62073783
4-bromo-2-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 107729310
3,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 63112090
4-bromo-2-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid
CID 60915841
4-bromo-2-(furan-3-carbonylamino)benzoic acid
CID 54932571
4-bromo-2-(methylamino)benzoic acid
CID 13384102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid (CID 54933050) is 4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)o1.
What is the InChIKey of 4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
The InChIKey is CXQQNIPFJXEGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4/c1-7-2-5-11(19-7)12(16)15-10-6-8(14)3-4-9(10)13(17)18/h2-6H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic 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 4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 54933050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).