8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile

C17H19NO2 — CID 147572961

IUPAC8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile
SMILESCC1(C)C(=O)CCC2C3=CC(=O)C(C#N)=CC3CCC21
InChIInChI=1S/C17H19NO2/c1-17(2)14-5-3-10-7-11(9-18)15(19)8-13(10)12(14)4-6-16(17)20/h7-8,10,12,14H,3-6H2,1-2H3
InChIKeyFUXCUVZBSMZKHJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.98
Rot. Bonds

About 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile

8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile (PubChem CID 147572961) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile
PubChem CID147572961
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile
SMILESCC1(C)C(=O)CCC2C3=CC(=O)C(C#N)=CC3CCC21
InChIInChI=1S/C17H19NO2/c1-17(2)14-5-3-10-7-11(9-18)15(19)8-13(10)12(14)4-6-16(17)20/h7-8,10,12,14H,3-6H2,1-2H3
InChIKeyFUXCUVZBSMZKHJ-UHFFFAOYSA-N
XLogP2.98
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile with MolForge

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Related Compounds

4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660480
2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile
CID 11030006
1,1,8a-trimethyl-4,4a,6,7,8,9,10,10a-octahydro-3H-phenanthren-2-one;methanol
CID 143680898
3-[(3aR)-3a-methyl-3,7-dioxo-1,2,4,5,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
CID 70616755
(3aR,7aR)-4,4-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-5-one
CID 130815756
4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 123593434
(9S,10S,13S,14S)-10,13-dimethyl-3,17-dioxospiro[7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-4,1'-cyclopentane]-2-carbonitrile
CID 121360072
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032181
(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883513
(6R,8R,9S,13S,14S)-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 13058339

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile?
The IUPAC name of 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile (CID 147572961) is 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile?
The canonical SMILES for 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile is CC1(C)C(=O)CCC2C3=CC(=O)C(C#N)=CC3CCC21.
What is the InChIKey of 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile?
The InChIKey is FUXCUVZBSMZKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-17(2)14-5-3-10-7-11(9-18)15(19)8-13(10)12(14)4-6-16(17)20/h7-8,10,12,14H,3-6H2,1-2H3.
What are the key properties of 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile?
8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile has a molecular weight of 269.34 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile is sourced from PubChem (CID 147572961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).