1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C16H17BrO — CID 607836

IUPAC1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESO=C1CCC2(c3ccccc3)CCCCC2=C1Br
InChIInChI=1S/C16H17BrO/c17-15-13-8-4-5-10-16(13,11-9-14(15)18)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyKWVOSQGYVDVODU-UHFFFAOYSA-N
MW305.21 g/mol
LogP4.51
Rot. Bonds1

About 1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 607836) has the molecular formula C16H17BrO and a molecular weight of 305.21 g/mol. Its IUPAC name is 1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID607836
Molecular FormulaC16H17BrO
Molecular Weight305.21 g/mol
Exact Mass304.05
IUPAC Name1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESO=C1CCC2(c3ccccc3)CCCCC2=C1Br
InChIInChI=1S/C16H17BrO/c17-15-13-8-4-5-10-16(13,11-9-14(15)18)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyKWVOSQGYVDVODU-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 607836) is 1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is O=C1CCC2(c3ccccc3)CCCCC2=C1Br.
What is the InChIKey of 1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is KWVOSQGYVDVODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO/c17-15-13-8-4-5-10-16(13,11-9-14(15)18)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 305.21 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4a-phenyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 607836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).