[dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H13Br3O2 — CID 19810802

IUPAC[dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC(Br)(Br)c1ccccc1Br)C1CC2C=CC1C2
InChIInChI=1S/C15H13Br3O2/c16-13-4-2-1-3-12(13)15(17,18)20-14(19)11-8-9-5-6-10(11)7-9/h1-6,9-11H,7-8H2
InChIKeyATNSDQZAHBYNIZ-UHFFFAOYSA-N
MW464.98 g/mol
LogP5.10
Rot. Bonds3

About [dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 19810802) has the molecular formula C15H13Br3O2 and a molecular weight of 464.98 g/mol. Its IUPAC name is [dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID19810802
Molecular FormulaC15H13Br3O2
Molecular Weight464.98 g/mol
Exact Mass461.85
IUPAC Name[dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC(Br)(Br)c1ccccc1Br)C1CC2C=CC1C2
InChIInChI=1S/C15H13Br3O2/c16-13-4-2-1-3-12(13)15(17,18)20-14(19)11-8-9-5-6-10(11)7-9/h1-6,9-11H,7-8H2
InChIKeyATNSDQZAHBYNIZ-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 19810802) is [dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC(Br)(Br)c1ccccc1Br)C1CC2C=CC1C2.
What is the InChIKey of [dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ATNSDQZAHBYNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3O2/c16-13-4-2-1-3-12(13)15(17,18)20-14(19)11-8-9-5-6-10(11)7-9/h1-6,9-11H,7-8H2.
What are the key properties of [dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 464.98 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 19810802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).