4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one

C15H16BrNO2 — CID 67731767

IUPAC4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(Br)c2cc(OC3CCCCC3)ccc12
InChIInChI=1S/C15H16BrNO2/c16-14-9-17-15(18)12-7-6-11(8-13(12)14)19-10-4-2-1-3-5-10/h6-10H,1-5H2,(H,17,18)
InChIKeyRGBWHYUJUIIWRY-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.00
Rot. Bonds2

About 4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one

4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one (PubChem CID 67731767) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one
PubChem CID67731767
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(Br)c2cc(OC3CCCCC3)ccc12
InChIInChI=1S/C15H16BrNO2/c16-14-9-17-15(18)12-7-6-11(8-13(12)14)19-10-4-2-1-3-5-10/h6-10H,1-5H2,(H,17,18)
InChIKeyRGBWHYUJUIIWRY-UHFFFAOYSA-N
XLogP4.00
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one?
The IUPAC name of 4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one (CID 67731767) is 4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one is O=c1[nH]cc(Br)c2cc(OC3CCCCC3)ccc12.
What is the InChIKey of 4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one?
The InChIKey is RGBWHYUJUIIWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c16-14-9-17-15(18)12-7-6-11(8-13(12)14)19-10-4-2-1-3-5-10/h6-10H,1-5H2,(H,17,18).
What are the key properties of 4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one?
4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one has a molecular weight of 322.20 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-cyclohexyloxy-2H-isoquinolin-1-one is sourced from PubChem (CID 67731767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).