5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid

C13H11BrN2O4 — CID 106850813

IUPAC5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1ccoc1Br)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H11BrN2O4/c1-16(12(17)8-4-5-20-11(8)14)10-3-2-7(15)6-9(10)13(18)19/h2-6H,15H2,1H3,(H,18,19)
InChIKeyYGYMIXFVTQDUNU-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.60
Rot. Bonds3

About 5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid

5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid (PubChem CID 106850813) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid
PubChem CID106850813
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1ccoc1Br)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H11BrN2O4/c1-16(12(17)8-4-5-20-11(8)14)10-3-2-7(15)6-9(10)13(18)19/h2-6H,15H2,1H3,(H,18,19)
InChIKeyYGYMIXFVTQDUNU-UHFFFAOYSA-N
XLogP2.60
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid?
The IUPAC name of 5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid (CID 106850813) is 5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid is CN(C(=O)c1ccoc1Br)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid?
The InChIKey is YGYMIXFVTQDUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-16(12(17)8-4-5-20-11(8)14)10-3-2-7(15)6-9(10)13(18)19/h2-6H,15H2,1H3,(H,18,19).
What are the key properties of 5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid?
5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid has a molecular weight of 339.15 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-bromofuran-3-carbonyl)-methylamino]benzoic acid is sourced from PubChem (CID 106850813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).