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'}

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Related Compounds

(4aS)-9,9-dimethyl-1,2,3,4,4a,5,8,10-octahydrobenzo[c]quinolizine-6,7-dione
CID 712032
2-[2-[(2-cyano-5,5-dimethyl-3-oxocyclohexen-1-yl)amino]ethylamino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 170908174
(Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile
CID 164763630
4-cyclopentyl-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 58119712
2,4,4-trimethyl-6-oxocyclohexene-1-carbonitrile
CID 22623478
2-[4-[1-(cyanomethyl)-2,2,6,6-tetramethylpiperidin-4-ylidene]-2,2,6,6-tetramethylpiperidin-1-yl]acetonitrile
CID 152743888
2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)butanenitrile
CID 65251724
2-(ethylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 66507775
(6Z)-6-(3-hexyl-2,5-dioxocyclopentylidene)-4,4-dimethyl-2-pyrrolidin-1-ylcyclohexene-1-carbonitrile
CID 164763492
(3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 6991392
3,3-dimethyl-2-[(2-oxopyrrolidin-1-yl)methyl]butanenitrile
CID 130871067
trimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 3038567

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).