[2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C18H19BrO4 — CID 25163319

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1CC2CCCC(C1)C2=O)c1cccc(Br)c1
InChIInChI=1S/C18H19BrO4/c19-15-6-2-3-11(9-15)16(20)10-23-18(22)14-7-12-4-1-5-13(8-14)17(12)21/h2-3,6,9,12-14H,1,4-5,7-8,10H2
InChIKeyPBVVRKFPJVCTOF-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.57
Rot. Bonds4

About [2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 25163319) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID25163319
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1CC2CCCC(C1)C2=O)c1cccc(Br)c1
InChIInChI=1S/C18H19BrO4/c19-15-6-2-3-11(9-15)16(20)10-23-18(22)14-7-12-4-1-5-13(8-14)17(12)21/h2-3,6,9,12-14H,1,4-5,7-8,10H2
InChIKeyPBVVRKFPJVCTOF-UHFFFAOYSA-N
XLogP3.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 25163319) is [2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(COC(=O)C1CC2CCCC(C1)C2=O)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is PBVVRKFPJVCTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c19-15-6-2-3-11(9-15)16(20)10-23-18(22)14-7-12-4-1-5-13(8-14)17(12)21/h2-3,6,9,12-14H,1,4-5,7-8,10H2.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 379.25 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 25163319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).