ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate

C11H11BrO2 — CID 131530657

IUPACethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
SMILESCCOC(=O)C1Cc2c(Br)cccc21
InChIInChI=1S/C11H11BrO2/c1-2-14-11(13)9-6-8-7(9)4-3-5-10(8)12/h3-5,9H,2,6H2,1H3
InChIKeyOHOPNVNXIORMOY-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.65
Rot. Bonds2

About ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate

ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate (PubChem CID 131530657) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
PubChem CID131530657
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Nameethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
SMILESCCOC(=O)C1Cc2c(Br)cccc21
InChIInChI=1S/C11H11BrO2/c1-2-14-11(13)9-6-8-7(9)4-3-5-10(8)12/h3-5,9H,2,6H2,1H3
InChIKeyOHOPNVNXIORMOY-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 168771430
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CID 82252135
trans-ethyl (1S,2S)-2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 132553582
methyl 4-bromo-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115050456
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
CID 172907953
diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969634
ethyl 2-amino-4-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
CID 166125578
ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 67755456
diethyl (6R,8S)-4-methoxy-7-oxo-5,6,8,9-tetrahydrobenzo[7]annulene-6,8-dicarboxylate
CID 124566665
ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate
CID 91387583
[(1R,2R)-4-bromo-2-methoxy-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 170305208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The IUPAC name of ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate (CID 131530657) is ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate.
What is the SMILES notation for ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The canonical SMILES for ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate is CCOC(=O)C1Cc2c(Br)cccc21.
What is the InChIKey of ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
The InChIKey is OHOPNVNXIORMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-2-14-11(13)9-6-8-7(9)4-3-5-10(8)12/h3-5,9H,2,6H2,1H3.
What are the key properties of ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate?
ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate has a molecular weight of 255.11 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate is sourced from PubChem (CID 131530657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).