5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile

C10H14N2O — CID 166840021

IUPAC5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile
SMILESCC1(C#N)CCC2CNC(=O)C2C1
InChIInChI=1S/C10H14N2O/c1-10(6-11)3-2-7-5-12-9(13)8(7)4-10/h7-8H,2-5H2,1H3,(H,12,13)
InChIKeyQYIHCBIAPUGVMJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.06
Rot. Bonds

About 5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile

5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile (PubChem CID 166840021) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile
PubChem CID166840021
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile
SMILESCC1(C#N)CCC2CNC(=O)C2C1
InChIInChI=1S/C10H14N2O/c1-10(6-11)3-2-7-5-12-9(13)8(7)4-10/h7-8H,2-5H2,1H3,(H,12,13)
InChIKeyQYIHCBIAPUGVMJ-UHFFFAOYSA-N
XLogP1.06
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-oxo-5-propan-2-yl-1,2,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carbonitrile
CID 159952537
2-amino-N-(5-cyano-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindol-5-yl)-3-cyclopropylpropanamide
CID 166892905
6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311793
3-(4-ethylcyclohexyl)-1-methylcyclohexane-1-carbonitrile
CID 23041412
3-[4-(4-ethylcyclohexyl)cyclohexyl]-1-methylcyclohexane-1-carbonitrile
CID 23041174
6-methyl-3a,4,5,7,8,8a-hexahydro-1H-azulene-6-carbonitrile
CID 143515639
1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643225
methane;(2R,6R)-1-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 143337545
3-benzyl-1-methylcyclopentane-1-carbonitrile
CID 142227869
1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)cyclopentane-1-carbonitrile
CID 103195523
1-methyl-3-(3,4,4,5-tetramethylpiperidin-1-yl)cyclopentane-1-carbonitrile
CID 59888731
10-methyl-4,6-dioxo-5-azatricyclo[7.2.2.03,7]tridecane-10-carbonitrile
CID 166893192

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile?
The IUPAC name of 5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile (CID 166840021) is 5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile.
What is the SMILES notation for 5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile?
The canonical SMILES for 5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile is CC1(C#N)CCC2CNC(=O)C2C1.
What is the InChIKey of 5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile?
The InChIKey is QYIHCBIAPUGVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-10(6-11)3-2-7-5-12-9(13)8(7)4-10/h7-8H,2-5H2,1H3,(H,12,13).
What are the key properties of 5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile?
5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile has a molecular weight of 178.23 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxo-2,3a,4,6,7,7a-hexahydro-1H-isoindole-5-carbonitrile is sourced from PubChem (CID 166840021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).