ethyl 2-bromo-5-(bromomethyl)benzoate

C10H10Br2O2 — CID 70701035

IUPACethyl 2-bromo-5-(bromomethyl)benzoate
SMILESCCOC(=O)c1cc(CBr)ccc1Br
InChIInChI=1S/C10H10Br2O2/c1-2-14-10(13)8-5-7(6-11)3-4-9(8)12/h3-5H,2,6H2,1H3
InChIKeyIJJHZSGMIWVXHX-UHFFFAOYSA-N
MW322.00 g/mol
LogP3.52
Rot. Bonds3

About ethyl 2-bromo-5-(bromomethyl)benzoate

ethyl 2-bromo-5-(bromomethyl)benzoate (PubChem CID 70701035) has the molecular formula C10H10Br2O2 and a molecular weight of 322.00 g/mol. Its IUPAC name is ethyl 2-bromo-5-(bromomethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-5-(bromomethyl)benzoate
PubChem CID70701035
Molecular FormulaC10H10Br2O2
Molecular Weight322.00 g/mol
Exact Mass319.90
IUPAC Nameethyl 2-bromo-5-(bromomethyl)benzoate
SMILESCCOC(=O)c1cc(CBr)ccc1Br
InChIInChI=1S/C10H10Br2O2/c1-2-14-10(13)8-5-7(6-11)3-4-9(8)12/h3-5H,2,6H2,1H3
InChIKeyIJJHZSGMIWVXHX-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
CID 102237207
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
ethyl 5-(bromomethyl)-2-hydrazinylbenzoate
CID 134648710
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
CID 134648960
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate
CID 139792676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-(bromomethyl)benzoate?
The IUPAC name of ethyl 2-bromo-5-(bromomethyl)benzoate (CID 70701035) is ethyl 2-bromo-5-(bromomethyl)benzoate.
What is the SMILES notation for ethyl 2-bromo-5-(bromomethyl)benzoate?
The canonical SMILES for ethyl 2-bromo-5-(bromomethyl)benzoate is CCOC(=O)c1cc(CBr)ccc1Br.
What is the InChIKey of ethyl 2-bromo-5-(bromomethyl)benzoate?
The InChIKey is IJJHZSGMIWVXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2/c1-2-14-10(13)8-5-7(6-11)3-4-9(8)12/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-bromo-5-(bromomethyl)benzoate?
ethyl 2-bromo-5-(bromomethyl)benzoate has a molecular weight of 322.00 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-(bromomethyl)benzoate is sourced from PubChem (CID 70701035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).