methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate

C10H15BrO3 — CID 163447956

IUPACmethyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(OCCBr)CC1
InChIInChI=1S/C10H15BrO3/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2,9H,3-7H2,1H3
InChIKeyBECLCIKXVLAFSK-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.05
Rot. Bonds4

About methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate

methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate (PubChem CID 163447956) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate
PubChem CID163447956
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Namemethyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(OCCBr)CC1
InChIInChI=1S/C10H15BrO3/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2,9H,3-7H2,1H3
InChIKeyBECLCIKXVLAFSK-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2-bromoethoxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate (CID 163447956) is methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate is COC(=O)C1=CCC(OCCBr)CC1.
What is the InChIKey of methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate?
The InChIKey is BECLCIKXVLAFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2,9H,3-7H2,1H3.
What are the key properties of methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate?
methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate has a molecular weight of 263.13 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromoethoxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 163447956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).