2-(bromomethyl)-3-ethylbenzoic acid

C10H11BrO2 — CID 66619635

IUPAC2-(bromomethyl)-3-ethylbenzoic acid
SMILESCCc1cccc(C(=O)O)c1CBr
InChIInChI=1S/C10H11BrO2/c1-2-7-4-3-5-8(10(12)13)9(7)6-11/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyCEKDARFPIDVIJN-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.84
Rot. Bonds3

About 2-(bromomethyl)-3-ethylbenzoic acid

2-(bromomethyl)-3-ethylbenzoic acid (PubChem CID 66619635) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 2-(bromomethyl)-3-ethylbenzoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-3-ethylbenzoic acid
PubChem CID66619635
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name2-(bromomethyl)-3-ethylbenzoic acid
SMILESCCc1cccc(C(=O)O)c1CBr
InChIInChI=1S/C10H11BrO2/c1-2-7-4-3-5-8(10(12)13)9(7)6-11/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyCEKDARFPIDVIJN-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799
2-ethylbenzoic acid;tungsten
CID 23518478
2-[2-(2,3-diethylbenzoyl)phenyl]benzoic acid
CID 175134431
2-ethyl-3-(3-hydroxypropyl)benzoic acid
CID 54146728
1-bromo-2-(bromomethyl)-3-ethylbenzene;ethane
CID 123787449
3-borono-2-ethylbenzoic acid
CID 69482595
3-amino-2-ethylbenzoic acid
CID 18185344
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-ethyl-3-iodobenzoic acid
CID 22121847
[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate
CID 87695669
2,3-diethylbenzamide;hydrofluoride
CID 175203586

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-ethylbenzoic acid?
The IUPAC name of 2-(bromomethyl)-3-ethylbenzoic acid (CID 66619635) is 2-(bromomethyl)-3-ethylbenzoic acid.
What is the SMILES notation for 2-(bromomethyl)-3-ethylbenzoic acid?
The canonical SMILES for 2-(bromomethyl)-3-ethylbenzoic acid is CCc1cccc(C(=O)O)c1CBr.
What is the InChIKey of 2-(bromomethyl)-3-ethylbenzoic acid?
The InChIKey is CEKDARFPIDVIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-2-7-4-3-5-8(10(12)13)9(7)6-11/h3-5H,2,6H2,1H3,(H,12,13).
What are the key properties of 2-(bromomethyl)-3-ethylbenzoic acid?
2-(bromomethyl)-3-ethylbenzoic acid has a molecular weight of 243.10 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-ethylbenzoic acid is sourced from PubChem (CID 66619635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).