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

C19H23NO2 — CID 10193084

IUPAC(4aS,8aS,10aR)-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-/m0/s1
InChIKeyGTWIHHXFFORGMI-KYNGSXCRSA-N
MW297.40 g/mol
LogP3.76
Rot. Bonds

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

(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (PubChem CID 10193084) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile
PubChem CID10193084
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(4aS,8aS,10aR)-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-/m0/s1
InChIKeyGTWIHHXFFORGMI-KYNGSXCRSA-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The IUPAC name of (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile (CID 10193084) is (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile.
What is the SMILES notation for (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The canonical SMILES for (4aS,8aS,10aR)-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 (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
The InChIKey is GTWIHHXFFORGMI-KYNGSXCRSA-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-/m0/s1.
What are the key properties of (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile?
(4aS,8aS,10aR)-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 (4aS,8aS,10aR)-1,1,4a,8a-tetramethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3-carbonitrile is sourced from PubChem (CID 10193084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).