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

C19H20N2O2 — CID 10171839

IUPAC(4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(C#N)CC[C@@H]12
InChIInChI=1S/C19H20N2O2/c1-17(2)14-5-7-19(11-21)6-4-13(22)8-15(19)18(14,3)9-12(10-20)16(17)23/h8-9,14H,4-7H2,1-3H3/t14-,18-,19+/m0/s1
InChIKeyVWPSPZKMTKVOKR-ZOCIIQOWSA-N
MW308.38 g/mol
LogP3.26
Rot. Bonds

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

(4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile (PubChem CID 10171839) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile.

Molecular Properties

Compound Name(4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile
PubChem CID10171839
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(C#N)CC[C@@H]12
InChIInChI=1S/C19H20N2O2/c1-17(2)14-5-7-19(11-21)6-4-13(22)8-15(19)18(14,3)9-12(10-20)16(17)23/h8-9,14H,4-7H2,1-3H3/t14-,18-,19+/m0/s1
InChIKeyVWPSPZKMTKVOKR-ZOCIIQOWSA-N
XLogP3.26
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile?
The IUPAC name of (4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile (CID 10171839) is (4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile.
What is the SMILES notation for (4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile?
The canonical SMILES for (4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(C#N)CC[C@@H]12.
What is the InChIKey of (4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile?
The InChIKey is VWPSPZKMTKVOKR-ZOCIIQOWSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-17(2)14-5-7-19(11-21)6-4-13(22)8-15(19)18(14,3)9-12(10-20)16(17)23/h8-9,14H,4-7H2,1-3H3/t14-,18-,19+/m0/s1.
What are the key properties of (4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile?
(4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile has a molecular weight of 308.38 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR,10aR)-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-3,8a-dicarbonitrile is sourced from PubChem (CID 10171839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).