methyl 2-bromocyclohexene-1-carboxylate

C8H11BrO2 — CID 12859717

IUPACmethyl 2-bromocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(Br)CCCC1
InChIInChI=1S/C8H11BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H2,1H3
InChIKeyAJGNIFAADXLTAP-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.38
Rot. Bonds1

About methyl 2-bromocyclohexene-1-carboxylate

methyl 2-bromocyclohexene-1-carboxylate (PubChem CID 12859717) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is methyl 2-bromocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromocyclohexene-1-carboxylate
PubChem CID12859717
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Namemethyl 2-bromocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(Br)CCCC1
InChIInChI=1S/C8H11BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H2,1H3
InChIKeyAJGNIFAADXLTAP-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromocyclohexene-1-carboxylate?
The IUPAC name of methyl 2-bromocyclohexene-1-carboxylate (CID 12859717) is methyl 2-bromocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-bromocyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-bromocyclohexene-1-carboxylate is COC(=O)C1=C(Br)CCCC1.
What is the InChIKey of methyl 2-bromocyclohexene-1-carboxylate?
The InChIKey is AJGNIFAADXLTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H2,1H3.
What are the key properties of methyl 2-bromocyclohexene-1-carboxylate?
methyl 2-bromocyclohexene-1-carboxylate has a molecular weight of 219.08 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromocyclohexene-1-carboxylate is sourced from PubChem (CID 12859717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).