2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile

C14H18N2O2 — CID 854074

IUPAC2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile
SMILESCC1(C)CC(=O)C(=C2CCCN2CC#N)C(=O)C1
InChIInChI=1S/C14H18N2O2/c1-14(2)8-11(17)13(12(18)9-14)10-4-3-6-16(10)7-5-15/h3-4,6-9H2,1-2H3
InChIKeyFLIKQHKCCXVNCF-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.82
Rot. Bonds1

About 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile

2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile (PubChem CID 854074) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile
PubChem CID854074
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile
SMILESCC1(C)CC(=O)C(=C2CCCN2CC#N)C(=O)C1
InChIInChI=1S/C14H18N2O2/c1-14(2)8-11(17)13(12(18)9-14)10-4-3-6-16(10)7-5-15/h3-4,6-9H2,1-2H3
InChIKeyFLIKQHKCCXVNCF-UHFFFAOYSA-N
XLogP1.82
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile (CID 854074) is 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile is CC1(C)CC(=O)C(=C2CCCN2CC#N)C(=O)C1.
What is the InChIKey of 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile?
The InChIKey is FLIKQHKCCXVNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2)8-11(17)13(12(18)9-14)10-4-3-6-16(10)7-5-15/h3-4,6-9H2,1-2H3.
What are the key properties of 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile?
2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)pyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 854074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).