2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one

C15H14BrNO2 — CID 172554382

IUPAC2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one
SMILESO=C1CCCCC1Oc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C15H14BrNO2/c16-12-6-5-10-9-17-15(8-11(10)7-12)19-14-4-2-1-3-13(14)18/h5-9,14H,1-4H2
InChIKeySMAUUVXHBXVEFQ-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.89
Rot. Bonds2

About 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one

2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one (PubChem CID 172554382) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one.

Molecular Properties

Compound Name2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one
PubChem CID172554382
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one
SMILESO=C1CCCCC1Oc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C15H14BrNO2/c16-12-6-5-10-9-17-15(8-11(10)7-12)19-14-4-2-1-3-13(14)18/h5-9,14H,1-4H2
InChIKeySMAUUVXHBXVEFQ-UHFFFAOYSA-N
XLogP3.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one?
The IUPAC name of 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one (CID 172554382) is 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one.
What is the SMILES notation for 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one?
The canonical SMILES for 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one is O=C1CCCCC1Oc1cc2cc(Br)ccc2cn1.
What is the InChIKey of 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one?
The InChIKey is SMAUUVXHBXVEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c16-12-6-5-10-9-17-15(8-11(10)7-12)19-14-4-2-1-3-13(14)18/h5-9,14H,1-4H2.
What are the key properties of 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one?
2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one has a molecular weight of 320.19 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromoisoquinolin-3-yl)oxycyclohexan-1-one is sourced from PubChem (CID 172554382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).