ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate

C9H9BrO2 — CID 87092106

IUPACethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate
SMILESCCOC(=O)C1=CC=C=CC1Br
InChIInChI=1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3,5-6,8H,2H2,1H3
InChIKeyQTEYANRQXNEJIG-UHFFFAOYSA-N
MW229.07 g/mol
LogP1.96
Rot. Bonds2

About ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate

ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate (PubChem CID 87092106) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate
PubChem CID87092106
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Nameethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate
SMILESCCOC(=O)C1=CC=C=CC1Br
InChIInChI=1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3,5-6,8H,2H2,1H3
InChIKeyQTEYANRQXNEJIG-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 51.96
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

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CID 118096682
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ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658179
ethyl (2R,3R)-1,1-ditert-butyl-2,3-dimethyl-2,3-dihydrosilole-4-carboxylate
CID 10891799
ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
CID 100937843
ethyl (1S)-cyclopenta-2,3-diene-1-carboxylate
CID 176689759
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl (1S,8S)-bicyclo[6.2.0]dec-9-ene-9-carboxylate
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ethyl (6S)-6-chlorocyclohexene-1-carboxylate
CID 124705412

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate?
The IUPAC name of ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate (CID 87092106) is ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate.
What is the SMILES notation for ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate?
The canonical SMILES for ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate is CCOC(=O)C1=CC=C=CC1Br.
What is the InChIKey of ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate?
The InChIKey is QTEYANRQXNEJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3,5-6,8H,2H2,1H3.
What are the key properties of ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate?
ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate has a molecular weight of 229.07 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate is sourced from PubChem (CID 87092106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).