5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile

C14H20N2O2 — CID 114513542

IUPAC5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C14H20N2O2/c1-14(2,9-15)7-4-8-16-12(17)10-5-3-6-11(10)13(16)18/h10-11H,3-8H2,1-2H3
InChIKeyHNLNHDNUIIZSJC-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.10
Rot. Bonds4

About 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile

5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile (PubChem CID 114513542) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile
PubChem CID114513542
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C14H20N2O2/c1-14(2,9-15)7-4-8-16-12(17)10-5-3-6-11(10)13(16)18/h10-11H,3-8H2,1-2H3
InChIKeyHNLNHDNUIIZSJC-UHFFFAOYSA-N
XLogP2.10
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile (CID 114513542) is 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCN1C(=O)C2CCCC2C1=O.
What is the InChIKey of 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile?
The InChIKey is HNLNHDNUIIZSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,9-15)7-4-8-16-12(17)10-5-3-6-11(10)13(16)18/h10-11H,3-8H2,1-2H3.
What are the key properties of 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile?
5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 114513542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).