8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one

C16H19BrN2O3 — CID 12630331

IUPAC8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one
SMILESCOc1cc2c(=O)c(C3CCCCC3)n[nH]c2c(Br)c1OC
InChIInChI=1S/C16H19BrN2O3/c1-21-11-8-10-14(12(17)16(11)22-2)19-18-13(15(10)20)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyBRUKQYLBOHBZGA-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.75
Rot. Bonds3

About 8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one

8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one (PubChem CID 12630331) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is 8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one.

Molecular Properties

Compound Name8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one
PubChem CID12630331
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one
SMILESCOc1cc2c(=O)c(C3CCCCC3)n[nH]c2c(Br)c1OC
InChIInChI=1S/C16H19BrN2O3/c1-21-11-8-10-14(12(17)16(11)22-2)19-18-13(15(10)20)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyBRUKQYLBOHBZGA-UHFFFAOYSA-N
XLogP3.75
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one?
The IUPAC name of 8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one (CID 12630331) is 8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one.
What is the SMILES notation for 8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one?
The canonical SMILES for 8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one is COc1cc2c(=O)c(C3CCCCC3)n[nH]c2c(Br)c1OC.
What is the InChIKey of 8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one?
The InChIKey is BRUKQYLBOHBZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-21-11-8-10-14(12(17)16(11)22-2)19-18-13(15(10)20)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one?
8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one has a molecular weight of 367.24 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-cyclohexyl-6,7-dimethoxy-1H-cinnolin-4-one is sourced from PubChem (CID 12630331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).