4-(bromomethyl)-3-cyclopropyloxybenzoic acid

C11H11BrO3 — CID 122501354

IUPAC4-(bromomethyl)-3-cyclopropyloxybenzoic acid
SMILESO=C(O)c1ccc(CBr)c(OC2CC2)c1
InChIInChI=1S/C11H11BrO3/c12-6-8-2-1-7(11(13)14)5-10(8)15-9-3-4-9/h1-2,5,9H,3-4,6H2,(H,13,14)
InChIKeyAIMYDYHDEPBYTF-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.82
Rot. Bonds4

About 4-(bromomethyl)-3-cyclopropyloxybenzoic acid

4-(bromomethyl)-3-cyclopropyloxybenzoic acid (PubChem CID 122501354) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 4-(bromomethyl)-3-cyclopropyloxybenzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)-3-cyclopropyloxybenzoic acid
PubChem CID122501354
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name4-(bromomethyl)-3-cyclopropyloxybenzoic acid
SMILESO=C(O)c1ccc(CBr)c(OC2CC2)c1
InChIInChI=1S/C11H11BrO3/c12-6-8-2-1-7(11(13)14)5-10(8)15-9-3-4-9/h1-2,5,9H,3-4,6H2,(H,13,14)
InChIKeyAIMYDYHDEPBYTF-UHFFFAOYSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-3-cyclopropyloxybenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
4-cyclopropyloxy-3-(hydroxymethyl)benzoic acid;ethane
CID 144796211
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
4-amino-3-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64740775
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796
3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
CID 161018051
3-cyclopropyloxy-4-(1,3-thiazol-2-yl)benzoic acid
CID 170992320
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-4-methoxybenzene
CID 64747945

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-cyclopropyloxybenzoic acid?
The IUPAC name of 4-(bromomethyl)-3-cyclopropyloxybenzoic acid (CID 122501354) is 4-(bromomethyl)-3-cyclopropyloxybenzoic acid.
What is the SMILES notation for 4-(bromomethyl)-3-cyclopropyloxybenzoic acid?
The canonical SMILES for 4-(bromomethyl)-3-cyclopropyloxybenzoic acid is O=C(O)c1ccc(CBr)c(OC2CC2)c1.
What is the InChIKey of 4-(bromomethyl)-3-cyclopropyloxybenzoic acid?
The InChIKey is AIMYDYHDEPBYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c12-6-8-2-1-7(11(13)14)5-10(8)15-9-3-4-9/h1-2,5,9H,3-4,6H2,(H,13,14).
What are the key properties of 4-(bromomethyl)-3-cyclopropyloxybenzoic acid?
4-(bromomethyl)-3-cyclopropyloxybenzoic acid has a molecular weight of 271.11 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-cyclopropyloxybenzoic acid is sourced from PubChem (CID 122501354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).