3-bromo-2-ethylbenzoate

C9H8BrO2- — CID 86307338

IUPAC3-bromo-2-ethylbenzoate
SMILESCCc1c(Br)cccc1C(=O)[O-]
InChIInChI=1S/C9H9BrO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2H2,1H3,(H,11,12)/p-1
InChIKeyVXQLZSPAHPPVPE-UHFFFAOYSA-M
MW228.06 g/mol
LogP1.38
Rot. Bonds2

About 3-bromo-2-ethylbenzoate

3-bromo-2-ethylbenzoate (PubChem CID 86307338) has the molecular formula C9H8BrO2- and a molecular weight of 228.06 g/mol. Its IUPAC name is 3-bromo-2-ethylbenzoate.

Molecular Properties

Compound Name3-bromo-2-ethylbenzoate
PubChem CID86307338
Molecular FormulaC9H8BrO2-
Molecular Weight228.06 g/mol
Exact Mass226.97
IUPAC Name3-bromo-2-ethylbenzoate
SMILESCCc1c(Br)cccc1C(=O)[O-]
InChIInChI=1S/C9H9BrO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2H2,1H3,(H,11,12)/p-1
InChIKeyVXQLZSPAHPPVPE-UHFFFAOYSA-M
XLogP1.38
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 139146269
lithium 3-bromo-2-chlorooxybenzoate
CID 160820966
1-bromo-3-chloro-2-ethylbenzene
CID 54267312
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethylbenzoate?
The IUPAC name of 3-bromo-2-ethylbenzoate (CID 86307338) is 3-bromo-2-ethylbenzoate.
What is the SMILES notation for 3-bromo-2-ethylbenzoate?
The canonical SMILES for 3-bromo-2-ethylbenzoate is CCc1c(Br)cccc1C(=O)[O-].
What is the InChIKey of 3-bromo-2-ethylbenzoate?
The InChIKey is VXQLZSPAHPPVPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9BrO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2H2,1H3,(H,11,12)/p-1.
What are the key properties of 3-bromo-2-ethylbenzoate?
3-bromo-2-ethylbenzoate has a molecular weight of 228.06 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethylbenzoate is sourced from PubChem (CID 86307338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).