4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile

C13H19NO2 — CID 135272623

IUPAC4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
SMILESCC12CCCOC1C(C)(C)C(=O)C(C#N)C2
InChIInChI=1S/C13H19NO2/c1-12(2)10(15)9(8-14)7-13(3)5-4-6-16-11(12)13/h9,11H,4-7H2,1-3H3
InChIKeyNLSRNPZRWXGDSF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.31
Rot. Bonds

About 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile

4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile (PubChem CID 135272623) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
PubChem CID135272623
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
SMILESCC12CCCOC1C(C)(C)C(=O)C(C#N)C2
InChIInChI=1S/C13H19NO2/c1-12(2)10(15)9(8-14)7-13(3)5-4-6-16-11(12)13/h9,11H,4-7H2,1-3H3
InChIKeyNLSRNPZRWXGDSF-UHFFFAOYSA-N
XLogP2.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
CID 162497673
4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbaldehyde
CID 142407565
(4aR,7S,8aR)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-(trifluoromethyl)-1,2,4a,5,6,8-hexahydronaphthalene-2-carbonitrile
CID 138660483
2,5,5,8a-tetramethyl-3,6-dioxo-4,4a,7,8-tetrahydro-1H-isoquinoline-7-carbonitrile
CID 135194852
4,4,8a-trimethyl-3-oxospiro[1,2,6,8-tetrahydronaphthalene-7,2'-1,3-dioxolane]-2-carbonitrile
CID 138660914
cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 11241553
4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
CID 142407555
5,5-dimethyl-2-oxooxane-3-carbonitrile
CID 134893660
(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
CID 66710133
(3aR,6aR)-6-hydroxy-3a,6a-dimethyl-3-oxo-2,4-dihydro-1H-pentalene-2,5-dicarbonitrile
CID 14173156
(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
CID 92859662
(4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile
CID 144717063

Frequently Asked Questions

What is the IUPAC name of 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile?
The IUPAC name of 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile (CID 135272623) is 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile.
What is the SMILES notation for 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile?
The canonical SMILES for 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile is CC12CCCOC1C(C)(C)C(=O)C(C#N)C2.
What is the InChIKey of 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile?
The InChIKey is NLSRNPZRWXGDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-12(2)10(15)9(8-14)7-13(3)5-4-6-16-11(12)13/h9,11H,4-7H2,1-3H3.
What are the key properties of 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile?
4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile is sourced from PubChem (CID 135272623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).