5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile

C10H12N2O2 — CID 19760434

IUPAC5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile
SMILESCC1CCC2C(=O)N(C#N)C(=O)C2C1
InChIInChI=1S/C10H12N2O2/c1-6-2-3-7-8(4-6)10(14)12(5-11)9(7)13/h6-8H,2-4H2,1H3
InChIKeyVWTMDZIUTCKONA-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.89
Rot. Bonds

About 5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile

5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile (PubChem CID 19760434) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile
PubChem CID19760434
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile
SMILESCC1CCC2C(=O)N(C#N)C(=O)C2C1
InChIInChI=1S/C10H12N2O2/c1-6-2-3-7-8(4-6)10(14)12(5-11)9(7)13/h6-8H,2-4H2,1H3
InChIKeyVWTMDZIUTCKONA-UHFFFAOYSA-N
XLogP0.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile?
The IUPAC name of 5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile (CID 19760434) is 5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile.
What is the SMILES notation for 5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile?
The canonical SMILES for 5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile is CC1CCC2C(=O)N(C#N)C(=O)C2C1.
What is the InChIKey of 5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile?
The InChIKey is VWTMDZIUTCKONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-6-2-3-7-8(4-6)10(14)12(5-11)9(7)13/h6-8H,2-4H2,1H3.
What are the key properties of 5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile?
5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile has a molecular weight of 192.22 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-2-carbonitrile is sourced from PubChem (CID 19760434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).