3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

C18H22N2O2 — CID 134970327

IUPAC3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)CC(C2CCC(C)(C)C(=O)[C@H]2C#N)C=C(C#N)C1=O
InChIInChI=1S/C18H22N2O2/c1-17(2)6-5-13(14(10-20)16(17)22)11-7-12(9-19)15(21)18(3,4)8-11/h7,11,13-14H,5-6,8H2,1-4H3/t11?,13?,14-/m0/s1
InChIKeyWQXNBYVRFUAVCM-UBHUBRDASA-N
MW298.39 g/mol
LogP3.20
Rot. Bonds1

About 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile

3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 134970327) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID134970327
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1(C)CC(C2CCC(C)(C)C(=O)[C@H]2C#N)C=C(C#N)C1=O
InChIInChI=1S/C18H22N2O2/c1-17(2)6-5-13(14(10-20)16(17)22)11-7-12(9-19)15(21)18(3,4)8-11/h7,11,13-14H,5-6,8H2,1-4H3/t11?,13?,14-/m0/s1
InChIKeyWQXNBYVRFUAVCM-UBHUBRDASA-N
XLogP3.20
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile with MolForge

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Related Compounds

3-[2-(dimethylamino)ethyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 162442320
4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660480
8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane
CID 142407562
4-chloro-N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-N-methylbenzamide
CID 162441658
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile
CID 102328524
5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile
CID 142398056
N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide
CID 162442461
2-[(1R)-3,3-dimethyl-2-oxocyclobutyl]acetonitrile
CID 130703398
3-(aminomethyl)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile
CID 162441856
(5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile
CID 162442136
8a-hydroxy-2-oxo-1,4a,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 130007457

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 134970327) is 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is CC1(C)CC(C2CCC(C)(C)C(=O)[C@H]2C#N)C=C(C#N)C1=O.
What is the InChIKey of 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is WQXNBYVRFUAVCM-UBHUBRDASA-N. The full InChI is InChI=1S/C18H22N2O2/c1-17(2)6-5-13(14(10-20)16(17)22)11-7-12(9-19)15(21)18(3,4)8-11/h7,11,13-14H,5-6,8H2,1-4H3/t11?,13?,14-/m0/s1.
What are the key properties of 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile?
3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 134970327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).