(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

C19H23NO2 — CID 54580982

IUPAC(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)C3=CC(=O)CC[C@@]3(C)CC[C@H]12
InChIInChI=1S/C19H23NO2/c1-17(2)14-6-8-18(3)7-5-13(21)9-15(18)19(14,4)10-12(11-20)16(17)22/h9-10,14H,5-8H2,1-4H3/t14-,18+,19-/m1/s1
InChIKeyGTWIHHXFFORGMI-MDASCCDHSA-N
MW297.40 g/mol
LogP3.76
Rot. Bonds

About (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile

(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (PubChem CID 54580982) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
PubChem CID54580982
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)C3=CC(=O)CC[C@@]3(C)CC[C@H]12
InChIInChI=1S/C19H23NO2/c1-17(2)14-6-8-18(3)7-5-13(21)9-15(18)19(14,4)10-12(11-20)16(17)22/h9-10,14H,5-8H2,1-4H3/t14-,18+,19-/m1/s1
InChIKeyGTWIHHXFFORGMI-MDASCCDHSA-N
XLogP3.76
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile with MolForge

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Related Compounds

(4aS,7R,10aR)-7-ethyl-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 70672785
1,4a,8a-trimethyl-2,6-dioxo-1,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile;ethane
CID 142265769
(4aS,7R,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-7-propyl-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 71215573
1,1,4a-trimethyl-2,6-dioxo-8a-[2-(1H-pyrrol-2-yl)ethynyl]-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 24951549
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
8a-[2-(1H-indol-6-yl)ethynyl]-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
CID 24956905
(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883513
3-(3,7-dicyano-1,1,4a-trimethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthren-8a-yl)prop-2-ynoic acid
CID 24956183
4b,8,8-trimethyl-3,7-dioxo-10a-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile;ethene
CID 143680991
(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 70671829
(1R,2S,5R,10S,20S)-20-ethyl-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-8-carbonitrile
CID 126683498
(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 135187804

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The IUPAC name of (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (CID 54580982) is (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.
What is the SMILES notation for (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The canonical SMILES for (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)C3=CC(=O)CC[C@@]3(C)CC[C@H]12.
What is the InChIKey of (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The InChIKey is GTWIHHXFFORGMI-MDASCCDHSA-N. The full InChI is InChI=1S/C19H23NO2/c1-17(2)14-6-8-18(3)7-5-13(21)9-15(18)19(14,4)10-12(11-20)16(17)22/h9-10,14H,5-8H2,1-4H3/t14-,18+,19-/m1/s1.
What are the key properties of (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
(4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile has a molecular weight of 297.40 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR,10aS)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is sourced from PubChem (CID 54580982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).