methyl 3-bromocyclohexene-1-carboxylate

C8H11BrO2 — CID 90237337

IUPACmethyl 3-bromocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(Br)CCC1
InChIInChI=1S/C8H11BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h5,7H,2-4H2,1H3
InChIKeyZIMOAUMJBFNXBH-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.03
Rot. Bonds1

About methyl 3-bromocyclohexene-1-carboxylate

methyl 3-bromocyclohexene-1-carboxylate (PubChem CID 90237337) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is methyl 3-bromocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromocyclohexene-1-carboxylate
PubChem CID90237337
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Namemethyl 3-bromocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(Br)CCC1
InChIInChI=1S/C8H11BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h5,7H,2-4H2,1H3
InChIKeyZIMOAUMJBFNXBH-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromocyclohexene-1-carboxylate?
The IUPAC name of methyl 3-bromocyclohexene-1-carboxylate (CID 90237337) is methyl 3-bromocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3-bromocyclohexene-1-carboxylate?
The canonical SMILES for methyl 3-bromocyclohexene-1-carboxylate is COC(=O)C1=CC(Br)CCC1.
What is the InChIKey of methyl 3-bromocyclohexene-1-carboxylate?
The InChIKey is ZIMOAUMJBFNXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h5,7H,2-4H2,1H3.
What are the key properties of methyl 3-bromocyclohexene-1-carboxylate?
methyl 3-bromocyclohexene-1-carboxylate has a molecular weight of 219.08 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromocyclohexene-1-carboxylate is sourced from PubChem (CID 90237337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).