(1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile

C16H15NO2 — CID 142265668

IUPAC(1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=CC2C3=CC(=O)C=CC3CC[C@@H]21
InChIInChI=1S/C16H15NO2/c1-9-13-5-3-10-2-4-12(18)7-14(10)15(13)6-11(8-17)16(9)19/h2,4,6-7,9-10,13,15H,3,5H2,1H3/t9-,10?,13-,15?/m1/s1
InChIKeyDPLZFXFXSCDQKD-RSSUCFIBSA-N
MW253.30 g/mol
LogP2.36
Rot. Bonds

About (1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile

(1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile (PubChem CID 142265668) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile
PubChem CID142265668
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=CC2C3=CC(=O)C=CC3CC[C@@H]21
InChIInChI=1S/C16H15NO2/c1-9-13-5-3-10-2-4-12(18)7-14(10)15(13)6-11(8-17)16(9)19/h2,4,6-7,9-10,13,15H,3,5H2,1H3/t9-,10?,13-,15?/m1/s1
InChIKeyDPLZFXFXSCDQKD-RSSUCFIBSA-N
XLogP2.36
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
The IUPAC name of (1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile (CID 142265668) is (1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile.
What is the SMILES notation for (1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
The canonical SMILES for (1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile is C[C@H]1C(=O)C(C#N)=CC2C3=CC(=O)C=CC3CC[C@@H]21.
What is the InChIKey of (1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
The InChIKey is DPLZFXFXSCDQKD-RSSUCFIBSA-N. The full InChI is InChI=1S/C16H15NO2/c1-9-13-5-3-10-2-4-12(18)7-14(10)15(13)6-11(8-17)16(9)19/h2,4,6-7,9-10,13,15H,3,5H2,1H3/t9-,10?,13-,15?/m1/s1.
What are the key properties of (1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile?
(1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10aS)-1-methyl-2,6-dioxo-1,4a,8a,9,10,10a-hexahydrophenanthrene-3-carbonitrile is sourced from PubChem (CID 142265668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).