1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one

C17H20N2O — CID 13012405

IUPAC1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one
SMILESCN1N=C(c2ccccc2)CC2=C1CC(C)(C)CC2=O
InChIInChI=1S/C17H20N2O/c1-17(2)10-15-13(16(20)11-17)9-14(18-19(15)3)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyREIUKFRGCZKGLD-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.37
Rot. Bonds1

About 1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one

1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one (PubChem CID 13012405) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one.

Molecular Properties

Compound Name1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one
PubChem CID13012405
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one
SMILESCN1N=C(c2ccccc2)CC2=C1CC(C)(C)CC2=O
InChIInChI=1S/C17H20N2O/c1-17(2)10-15-13(16(20)11-17)9-14(18-19(15)3)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyREIUKFRGCZKGLD-UHFFFAOYSA-N
XLogP3.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one?
The IUPAC name of 1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one (CID 13012405) is 1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one.
What is the SMILES notation for 1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one?
The canonical SMILES for 1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one is CN1N=C(c2ccccc2)CC2=C1CC(C)(C)CC2=O.
What is the InChIKey of 1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one?
The InChIKey is REIUKFRGCZKGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-17(2)10-15-13(16(20)11-17)9-14(18-19(15)3)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of 1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one?
1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one has a molecular weight of 268.36 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-3-phenyl-6,8-dihydro-4H-cinnolin-5-one is sourced from PubChem (CID 13012405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).