ethyl 6-bromocyclohexene-1-carboxylate

C9H13BrO2 — CID 11053526

IUPACethyl 6-bromocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1Br
InChIInChI=1S/C9H13BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h5,8H,2-4,6H2,1H3
InChIKeyQSMHYCKSIVRMHS-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.42
Rot. Bonds2

About ethyl 6-bromocyclohexene-1-carboxylate

ethyl 6-bromocyclohexene-1-carboxylate (PubChem CID 11053526) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is ethyl 6-bromocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromocyclohexene-1-carboxylate
PubChem CID11053526
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Nameethyl 6-bromocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1Br
InChIInChI=1S/C9H13BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h5,8H,2-4,6H2,1H3
InChIKeyQSMHYCKSIVRMHS-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.42
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

Methyl cyclohex-1-ene-1-carboxylate
CID 87647
(4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
CID 155536749
1-Cyclohexene-1-carboxylic acid, ethyl ester
CID 74173
2(5H)-Furanone, 3-(1-bromohexyl)-5-(dibromomethylene)-
CID 9854058
3,4,5-Trihydrobenzoic acid propyl ester
CID 17799837
Ethyl 2-bromocyclohexen-1-carboxylate
CID 18357943
Prop-2-enyl cyclohexene-1-carboxylate
CID 67637685
1-Cyclohexene-1-carboxylic acid, 3-oxo-, ethyl ester
CID 11030225
Methyl 4,5-dibromocyclohex-1-ene-1-carboxylate
CID 12488856
methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate
CID 134831862
Ethyl 5-bromocyclopentene-1-carboxylate
CID 134849409
Methyl 4,5-dibromo-2-deuteriocyclohexene-1-carboxylate
CID 134892233

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromocyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-bromocyclohexene-1-carboxylate (CID 11053526) is ethyl 6-bromocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-bromocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-bromocyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1Br.
What is the InChIKey of ethyl 6-bromocyclohexene-1-carboxylate?
The InChIKey is QSMHYCKSIVRMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h5,8H,2-4,6H2,1H3.
What are the key properties of ethyl 6-bromocyclohexene-1-carboxylate?
ethyl 6-bromocyclohexene-1-carboxylate has a molecular weight of 233.10 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromocyclohexene-1-carboxylate is sourced from PubChem (CID 11053526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).