3-(bromomethyl)-5-ethoxycarbonylbenzoic acid

C11H11BrO4 — CID 69129934

IUPAC3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(CBr)cc(C(=O)O)c1
InChIInChI=1S/C11H11BrO4/c1-2-16-11(15)9-4-7(6-12)3-8(5-9)10(13)14/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyIXYUQCOGDOKYEO-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.46
Rot. Bonds4

About 3-(bromomethyl)-5-ethoxycarbonylbenzoic acid

3-(bromomethyl)-5-ethoxycarbonylbenzoic acid (PubChem CID 69129934) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 3-(bromomethyl)-5-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
PubChem CID69129934
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(CBr)cc(C(=O)O)c1
InChIInChI=1S/C11H11BrO4/c1-2-16-11(15)9-4-7(6-12)3-8(5-9)10(13)14/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyIXYUQCOGDOKYEO-UHFFFAOYSA-N
XLogP2.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
ethyl 3-(bromomethyl)-5-(3-bromopropyl)benzoate
CID 134648745
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
3-(bromomethyl)-5-(ethoxymethyl)benzoic acid
CID 21250898
ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134648734
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid
CID 87797414

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-ethoxycarbonylbenzoic acid?
The IUPAC name of 3-(bromomethyl)-5-ethoxycarbonylbenzoic acid (CID 69129934) is 3-(bromomethyl)-5-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(bromomethyl)-5-ethoxycarbonylbenzoic acid?
The canonical SMILES for 3-(bromomethyl)-5-ethoxycarbonylbenzoic acid is CCOC(=O)c1cc(CBr)cc(C(=O)O)c1.
What is the InChIKey of 3-(bromomethyl)-5-ethoxycarbonylbenzoic acid?
The InChIKey is IXYUQCOGDOKYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-2-16-11(15)9-4-7(6-12)3-8(5-9)10(13)14/h3-5H,2,6H2,1H3,(H,13,14).
What are the key properties of 3-(bromomethyl)-5-ethoxycarbonylbenzoic acid?
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 69129934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).