3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid

C11H9BrO4 — CID 54854518

IUPAC3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid
SMILESO=C(O)c1ccc(OC(=O)C2CC2)c(Br)c1
InChIInChI=1S/C11H9BrO4/c12-8-5-7(10(13)14)3-4-9(8)16-11(15)6-1-2-6/h3-6H,1-2H2,(H,13,14)
InChIKeyGKWWZJAMSPQIBN-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.46
Rot. Bonds3

About 3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid

3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid (PubChem CID 54854518) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is 3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid
PubChem CID54854518
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid
SMILESO=C(O)c1ccc(OC(=O)C2CC2)c(Br)c1
InChIInChI=1S/C11H9BrO4/c12-8-5-7(10(13)14)3-4-9(8)16-11(15)6-1-2-6/h3-6H,1-2H2,(H,13,14)
InChIKeyGKWWZJAMSPQIBN-UHFFFAOYSA-N
XLogP2.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dibromophenyl) cyclopropanecarboxylate
CID 836257
(4-acetyl-2-bromophenyl) 1-methylpyrrolidine-3-carboxylate
CID 175506273
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
3-bromo-4-(2-cyclobutylethoxy)benzoic acid
CID 106206434
[4-(3,4-dibromobenzoyl)phenyl] cyclopropanecarboxylate
CID 175144147
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid
CID 54854242
3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854181
(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid
CID 82050072
3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
CID 103158705
[2-(cyclopropanecarbonyloxy)-4,5-diformyloxyphenyl] cyclopropanecarboxylate
CID 91135350

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid?
The IUPAC name of 3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid (CID 54854518) is 3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid is O=C(O)c1ccc(OC(=O)C2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid?
The InChIKey is GKWWZJAMSPQIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c12-8-5-7(10(13)14)3-4-9(8)16-11(15)6-1-2-6/h3-6H,1-2H2,(H,13,14).
What are the key properties of 3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid?
3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid has a molecular weight of 285.09 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid is sourced from PubChem (CID 54854518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).