9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione

C17H19NO2 — CID 2968636

IUPAC9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione
SMILESCC1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32
InChIInChI=1S/C17H19NO2/c1-11-10-17(8-3-2-4-9-17)18-14-12(11)6-5-7-13(14)15(19)16(18)20/h5-7,11H,2-4,8-10H2,1H3
InChIKeyMFSLIBUEKHTVDK-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.43
Rot. Bonds

About 9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione

9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione (PubChem CID 2968636) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione.

Molecular Properties

Compound Name9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione
PubChem CID2968636
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione
SMILESCC1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32
InChIInChI=1S/C17H19NO2/c1-11-10-17(8-3-2-4-9-17)18-14-12(11)6-5-7-13(14)15(19)16(18)20/h5-7,11H,2-4,8-10H2,1H3
InChIKeyMFSLIBUEKHTVDK-UHFFFAOYSA-N
XLogP3.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetylisatin
CID 11321
7-Methylisatin
CID 14313
ML SA1
CID 2880983
1-Phenylisatin
CID 12884
5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 38296
5-Phenylisatin
CID 14810157
1-Dodecylindoline-2,3-dione
CID 1897797
5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione
CID 2786143
4,4,6,8-Tetramethyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione
CID 2927068
4,4,6-Trimethyl-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione
CID 2927361
1,7-dimethyl-1H-indole-2,3-dione
CID 4730265
4,4,6-Trimethyl-6-phenyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one
CID 623982

Frequently Asked Questions

What is the IUPAC name of 9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione?
The IUPAC name of 9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione (CID 2968636) is 9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione.
What is the SMILES notation for 9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione?
The canonical SMILES for 9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione is CC1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32.
What is the InChIKey of 9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione?
The InChIKey is MFSLIBUEKHTVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-10-17(8-3-2-4-9-17)18-14-12(11)6-5-7-13(14)15(19)16(18)20/h5-7,11H,2-4,8-10H2,1H3.
What are the key properties of 9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione?
9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione has a molecular weight of 269.34 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclohexane]-2,3-dione is sourced from PubChem (CID 2968636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).