1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile

C9H8N2O2 — CID 19760430

IUPAC1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile
SMILESN#CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C9H8N2O2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-2,6-7H,3-4H2
InChIKeyLVWBPDALRPYQBI-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.42
Rot. Bonds

About 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile

1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile (PubChem CID 19760430) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile
PubChem CID19760430
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile
SMILESN#CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C9H8N2O2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-2,6-7H,3-4H2
InChIKeyLVWBPDALRPYQBI-UHFFFAOYSA-N
XLogP0.42
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile?
The IUPAC name of 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile (CID 19760430) is 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile.
What is the SMILES notation for 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile?
The canonical SMILES for 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile is N#CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile?
The InChIKey is LVWBPDALRPYQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-2,6-7H,3-4H2.
What are the key properties of 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile?
1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile has a molecular weight of 176.17 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carbonitrile is sourced from PubChem (CID 19760430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).