5-bromo-2-methoxycarbonylbenzoic acid

C9H7BrO4 — CID 23076841

IUPAC5-bromo-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H7BrO4/c1-14-9(13)6-3-2-5(10)4-7(6)8(11)12/h2-4H,1H3,(H,11,12)
InChIKeyNSESDAAPBUXRSY-UHFFFAOYSA-N
MW259.06 g/mol
LogP1.93
Rot. Bonds2

About 5-bromo-2-methoxycarbonylbenzoic acid

5-bromo-2-methoxycarbonylbenzoic acid (PubChem CID 23076841) has the molecular formula C9H7BrO4 and a molecular weight of 259.06 g/mol. Its IUPAC name is 5-bromo-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-methoxycarbonylbenzoic acid
PubChem CID23076841
Molecular FormulaC9H7BrO4
Molecular Weight259.06 g/mol
Exact Mass257.95
IUPAC Name5-bromo-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H7BrO4/c1-14-9(13)6-3-2-5(10)4-7(6)8(11)12/h2-4H,1H3,(H,11,12)
InChIKeyNSESDAAPBUXRSY-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-methoxycarbonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxycarbonylbenzoic acid?
The IUPAC name of 5-bromo-2-methoxycarbonylbenzoic acid (CID 23076841) is 5-bromo-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 5-bromo-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 5-bromo-2-methoxycarbonylbenzoic acid is COC(=O)c1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-methoxycarbonylbenzoic acid?
The InChIKey is NSESDAAPBUXRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO4/c1-14-9(13)6-3-2-5(10)4-7(6)8(11)12/h2-4H,1H3,(H,11,12).
What are the key properties of 5-bromo-2-methoxycarbonylbenzoic acid?
5-bromo-2-methoxycarbonylbenzoic acid has a molecular weight of 259.06 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 23076841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).