3-bromo-4-methoxycarbonyloxybenzoic acid

C9H7BrO5 — CID 86026179

IUPAC3-bromo-4-methoxycarbonyloxybenzoic acid
SMILESCOC(=O)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C9H7BrO5/c1-14-9(13)15-7-3-2-5(8(11)12)4-6(7)10/h2-4H,1H3,(H,11,12)
InChIKeyOBJSFSWACZIRBX-UHFFFAOYSA-N
MW275.05 g/mol
LogP2.29
Rot. Bonds2

About 3-bromo-4-methoxycarbonyloxybenzoic acid

3-bromo-4-methoxycarbonyloxybenzoic acid (PubChem CID 86026179) has the molecular formula C9H7BrO5 and a molecular weight of 275.05 g/mol. Its IUPAC name is 3-bromo-4-methoxycarbonyloxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-methoxycarbonyloxybenzoic acid
PubChem CID86026179
Molecular FormulaC9H7BrO5
Molecular Weight275.05 g/mol
Exact Mass273.95
IUPAC Name3-bromo-4-methoxycarbonyloxybenzoic acid
SMILESCOC(=O)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C9H7BrO5/c1-14-9(13)15-7-3-2-5(8(11)12)4-6(7)10/h2-4H,1H3,(H,11,12)
InChIKeyOBJSFSWACZIRBX-UHFFFAOYSA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.05
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
CID 131988221
3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid
CID 54854518
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61317730
3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
CID 54854646
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 63052137
3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854248
3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 63050942
3-bromo-4-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45447500

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxycarbonyloxybenzoic acid?
The IUPAC name of 3-bromo-4-methoxycarbonyloxybenzoic acid (CID 86026179) is 3-bromo-4-methoxycarbonyloxybenzoic acid.
What is the SMILES notation for 3-bromo-4-methoxycarbonyloxybenzoic acid?
The canonical SMILES for 3-bromo-4-methoxycarbonyloxybenzoic acid is COC(=O)Oc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-methoxycarbonyloxybenzoic acid?
The InChIKey is OBJSFSWACZIRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO5/c1-14-9(13)15-7-3-2-5(8(11)12)4-6(7)10/h2-4H,1H3,(H,11,12).
What are the key properties of 3-bromo-4-methoxycarbonyloxybenzoic acid?
3-bromo-4-methoxycarbonyloxybenzoic acid has a molecular weight of 275.05 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxycarbonyloxybenzoic acid is sourced from PubChem (CID 86026179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).