ethane;methyl 2-(bromomethyl)benzoate

C13H21BrO2 — CID 90979154

IUPACethane;methyl 2-(bromomethyl)benzoate
SMILESCC.CC.COC(=O)c1ccccc1CBr
InChIInChI=1S/C9H9BrO2.2C2H6/c1-12-9(11)8-5-3-2-4-7(8)6-10;2*1-2/h2-5H,6H2,1H3;2*1-2H3
InChIKeyGBMRZPGQKRDOTI-UHFFFAOYSA-N
MW289.21 g/mol
LogP4.42
Rot. Bonds2

About ethane;methyl 2-(bromomethyl)benzoate

ethane;methyl 2-(bromomethyl)benzoate (PubChem CID 90979154) has the molecular formula C13H21BrO2 and a molecular weight of 289.21 g/mol. Its IUPAC name is ethane;methyl 2-(bromomethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-(bromomethyl)benzoate
PubChem CID90979154
Molecular FormulaC13H21BrO2
Molecular Weight289.21 g/mol
Exact Mass288.07
IUPAC Nameethane;methyl 2-(bromomethyl)benzoate
SMILESCC.CC.COC(=O)c1ccccc1CBr
InChIInChI=1S/C9H9BrO2.2C2H6/c1-12-9(11)8-5-3-2-4-7(8)6-10;2*1-2/h2-5H,6H2,1H3;2*1-2H3
InChIKeyGBMRZPGQKRDOTI-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;methyl 2-(bromomethyl)benzoate 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

ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 4-[2-(bromomethyl)benzoyl]benzoate
CID 58257260
bromo 2-(bromomethyl)benzoate
CID 67515406
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-(3-oxobutyl)benzoate
CID 3237420
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methane;methyl 2-propylbenzoate
CID 167647144
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(bromomethyl)benzoate?
The IUPAC name of ethane;methyl 2-(bromomethyl)benzoate (CID 90979154) is ethane;methyl 2-(bromomethyl)benzoate.
What is the SMILES notation for ethane;methyl 2-(bromomethyl)benzoate?
The canonical SMILES for ethane;methyl 2-(bromomethyl)benzoate is CC.CC.COC(=O)c1ccccc1CBr.
What is the InChIKey of ethane;methyl 2-(bromomethyl)benzoate?
The InChIKey is GBMRZPGQKRDOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2.2C2H6/c1-12-9(11)8-5-3-2-4-7(8)6-10;2*1-2/h2-5H,6H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 2-(bromomethyl)benzoate?
ethane;methyl 2-(bromomethyl)benzoate has a molecular weight of 289.21 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(bromomethyl)benzoate is sourced from PubChem (CID 90979154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).