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

C19H21NO2 — CID 10286260

IUPAC(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C=C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C19H21NO2/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/h5,7,9-10,14H,6,8H2,1-4H3/t14-,18+,19-/m0/s1
InChIKeyINKQDOKSUGHEOZ-KYNGSXCRSA-N
MW295.38 g/mol
LogP3.53
Rot. Bonds

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

(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile (PubChem CID 10286260) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile
PubChem CID10286260
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C=C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C19H21NO2/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/h5,7,9-10,14H,6,8H2,1-4H3/t14-,18+,19-/m0/s1
InChIKeyINKQDOKSUGHEOZ-KYNGSXCRSA-N
XLogP3.53
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile?
The IUPAC name of (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile (CID 10286260) is (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile.
What is the SMILES notation for (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile?
The canonical SMILES for (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C=C[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile?
The InChIKey is INKQDOKSUGHEOZ-KYNGSXCRSA-N. The full InChI is InChI=1S/C19H21NO2/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/h5,7,9-10,14H,6,8H2,1-4H3/t14-,18+,19-/m0/s1.
What are the key properties of (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile?
(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile has a molecular weight of 295.38 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthrene-3-carbonitrile is sourced from PubChem (CID 10286260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).