dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate

C10H12BrFO4 — CID 19019919

IUPACdimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(Br)C(F)C1
InChIInChI=1S/C10H12BrFO4/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h7-8H,3-4H2,1-2H3
InChIKeyAOPKPPBBCBCQIU-UHFFFAOYSA-N
MW295.10 g/mol
LogP1.52
Rot. Bonds2

About dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate

dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate (PubChem CID 19019919) has the molecular formula C10H12BrFO4 and a molecular weight of 295.10 g/mol. Its IUPAC name is dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate
PubChem CID19019919
Molecular FormulaC10H12BrFO4
Molecular Weight295.10 g/mol
Exact Mass293.99
IUPAC Namedimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(Br)C(F)C1
InChIInChI=1S/C10H12BrFO4/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h7-8H,3-4H2,1-2H3
InChIKeyAOPKPPBBCBCQIU-UHFFFAOYSA-N
XLogP1.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate (CID 19019919) is dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC(Br)C(F)C1.
What is the InChIKey of dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate?
The InChIKey is AOPKPPBBCBCQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO4/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h7-8H,3-4H2,1-2H3.
What are the key properties of dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate?
dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate has a molecular weight of 295.10 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-bromo-5-fluorocyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 19019919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).