2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one

C12H16N2O — CID 126857430

IUPAC2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one
SMILESC=C(C)Cn1nc2c(cc1=O)CCCC2
InChIInChI=1S/C12H16N2O/c1-9(2)8-14-12(15)7-10-5-3-4-6-11(10)13-14/h7H,1,3-6,8H2,2H3
InChIKeyNCFWAIRSZHJFLG-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.70
Rot. Bonds2

About 2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one

2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126857430) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126857430
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one
SMILESC=C(C)Cn1nc2c(cc1=O)CCCC2
InChIInChI=1S/C12H16N2O/c1-9(2)8-14-12(15)7-10-5-3-4-6-11(10)13-14/h7H,1,3-6,8H2,2H3
InChIKeyNCFWAIRSZHJFLG-UHFFFAOYSA-N
XLogP1.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one (CID 126857430) is 2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one is C=C(C)Cn1nc2c(cc1=O)CCCC2.
What is the InChIKey of 2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is NCFWAIRSZHJFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9(2)8-14-12(15)7-10-5-3-4-6-11(10)13-14/h7H,1,3-6,8H2,2H3.
What are the key properties of 2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one?
2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 204.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126857430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).