2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C23H19BrO5 — CID 137350542

IUPAC2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C(Br)(C(=O)O)C2C(=O)O
InChIInChI=1S/C23H19BrO5/c1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)27)23(24,20(28)29)17(21)18(25)26/h3-12,17H,1-2H3,(H,25,26)(H,28,29)
InChIKeyLJTRWKSWBYXGTA-UHFFFAOYSA-N
MW455.30 g/mol
LogP4.13
Rot. Bonds4

About 2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 137350542) has the molecular formula C23H19BrO5 and a molecular weight of 455.30 g/mol. Its IUPAC name is 2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID137350542
Molecular FormulaC23H19BrO5
Molecular Weight455.30 g/mol
Exact Mass454.04
IUPAC Name2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESCC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C(Br)(C(=O)O)C2C(=O)O
InChIInChI=1S/C23H19BrO5/c1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)27)23(24,20(28)29)17(21)18(25)26/h3-12,17H,1-2H3,(H,25,26)(H,28,29)
InChIKeyLJTRWKSWBYXGTA-UHFFFAOYSA-N
XLogP4.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of 2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 137350542) is 2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for 2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C(Br)(C(=O)O)C2C(=O)O.
What is the InChIKey of 2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is LJTRWKSWBYXGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrO5/c1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)27)23(24,20(28)29)17(21)18(25)26/h3-12,17H,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 455.30 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4-dimethyl-7-oxo-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 137350542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).