2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane

C12H21N3O — CID 158540539

IUPAC2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane
SMILESC.CN1CC2(C)CCN(C#N)CC2(C)C1=O
InChIInChI=1S/C11H17N3O.CH4/c1-10-4-5-14(8-12)7-11(10,2)9(15)13(3)6-10;/h4-7H2,1-3H3;1H4
InChIKeyHOLPHHCPLCNSSO-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.29
Rot. Bonds

About 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane

2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane (PubChem CID 158540539) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane.

Molecular Properties

Compound Name2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane
PubChem CID158540539
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane
SMILESC.CN1CC2(C)CCN(C#N)CC2(C)C1=O
InChIInChI=1S/C11H17N3O.CH4/c1-10-4-5-14(8-12)7-11(10,2)9(15)13(3)6-10;/h4-7H2,1-3H3;1H4
InChIKeyHOLPHHCPLCNSSO-UHFFFAOYSA-N
XLogP1.29
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethyl-2,5-diazaspiro[3.4]octan-3-one;2-(methylamino)acetonitrile
CID 123453716
3,3-di(propan-2-yl)pyrrolidine-1-carbonitrile
CID 170081596
2-azaspiro[4.4]nonane-2-carbonitrile
CID 130516424
3-methyl-1-oxo-2,7-diazaspiro[4.4]nonane-7-carbonitrile;molecular hydrogen
CID 145361554
(1R,5R)-3,5,8,8-tetramethyl-2-oxo-3-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 15260527
1,3,3-trimethylpiperidine-2,4-dione
CID 21448626
1,3,3,4,5,5-hexamethylpiperazin-2-one
CID 18728791
spiro[2,4-dihydro-1H-quinoline-3,3'-pyrrolidine]-1'-carbonitrile
CID 154618923
acetonitrile;1,3-dimethylimidazolidin-2-one
CID 69408679
3-(3,3-dimethylpyrrolidin-1-yl)-1-methylpyrrolidin-2-one;ethane
CID 144942217
4-hydroxy-1,3,3,5,5-pentamethylpiperazin-2-one
CID 59113758
2-methyl-2,7-diazaspiro[3.5]nonan-3-one;hydrochloride
CID 135392414

Frequently Asked Questions

What is the IUPAC name of 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane?
The IUPAC name of 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane (CID 158540539) is 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane.
What is the SMILES notation for 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane?
The canonical SMILES for 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane is C.CN1CC2(C)CCN(C#N)CC2(C)C1=O.
What is the InChIKey of 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane?
The InChIKey is HOLPHHCPLCNSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.CH4/c1-10-4-5-14(8-12)7-11(10,2)9(15)13(3)6-10;/h4-7H2,1-3H3;1H4.
What are the key properties of 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane?
2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane has a molecular weight of 223.32 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3a,7a-trimethyl-3-oxo-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carbonitrile;methane is sourced from PubChem (CID 158540539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).