2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one

C15H13BrO — CID 150262153

IUPAC2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one
SMILESO=C1C2=CC=C(c3ccccc3)CC2CC1Br
InChIInChI=1S/C15H13BrO/c16-14-9-12-8-11(6-7-13(12)15(14)17)10-4-2-1-3-5-10/h1-7,12,14H,8-9H2
InChIKeyGBTWJPJUBZBDCO-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.75
Rot. Bonds1

About 2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one

2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one (PubChem CID 150262153) has the molecular formula C15H13BrO and a molecular weight of 289.17 g/mol. Its IUPAC name is 2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one.

Molecular Properties

Compound Name2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one
PubChem CID150262153
Molecular FormulaC15H13BrO
Molecular Weight289.17 g/mol
Exact Mass288.01
IUPAC Name2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one
SMILESO=C1C2=CC=C(c3ccccc3)CC2CC1Br
InChIInChI=1S/C15H13BrO/c16-14-9-12-8-11(6-7-13(12)15(14)17)10-4-2-1-3-5-10/h1-7,12,14H,8-9H2
InChIKeyGBTWJPJUBZBDCO-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2,5-diphenylbicyclo[4.1.0]hepta-2,4-diene
CID 145063916
5-(4-phenylphenyl)cyclohexane-1,3-dione
CID 53427253
(1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene
CID 97295750
3-phenylbicyclo[3.1.0]hex-2-ene
CID 13395700
4,6-diphenylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859121
(1S,5S)-3,7-diphenylbicyclo[3.3.1]nona-2,6-diene
CID 10923696
(4R)-4-methyl-3-phenylcyclopent-2-en-1-one
CID 100920328
1,1'-biphenyl;cyclooctanone
CID 90108767
(1R,8S)-10-phenyltricyclo[6.3.1.02,7]dodeca-2(7),9-diene
CID 102028127
5-bromo-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 68625742
2-bromo-4-phenylcyclopent-4-ene-1,3-dione
CID 575562
(5S,6S)-5,6-dibromo-1-oxo-1-phenyl-1λ5-phosphonane-3,8-dione
CID 23415921

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one?
The IUPAC name of 2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one (CID 150262153) is 2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one.
What is the SMILES notation for 2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one?
The canonical SMILES for 2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one is O=C1C2=CC=C(c3ccccc3)CC2CC1Br.
What is the InChIKey of 2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one?
The InChIKey is GBTWJPJUBZBDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO/c16-14-9-12-8-11(6-7-13(12)15(14)17)10-4-2-1-3-5-10/h1-7,12,14H,8-9H2.
What are the key properties of 2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one?
2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one has a molecular weight of 289.17 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one is sourced from PubChem (CID 150262153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).