(1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile

C13H15NO2 — CID 177487888

IUPAC(1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile
SMILESC[C@]12C[C@@H]3C(=O)C[C@@](C)(C1=O)[C@@H]3[C@@H](C#N)C2
InChIInChI=1S/C13H15NO2/c1-12-3-7(6-14)10-8(4-12)9(15)5-13(10,2)11(12)16/h7-8,10H,3-5H2,1-2H3/t7-,8-,10-,12+,13-/m1/s1
InChIKeyGICJIEPQSGMZQD-QLSGDXETSA-N
MW217.27 g/mol
LogP1.72
Rot. Bonds

About (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile

(1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile (PubChem CID 177487888) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile.

Molecular Properties

Compound Name(1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile
PubChem CID177487888
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile
SMILESC[C@]12C[C@@H]3C(=O)C[C@@](C)(C1=O)[C@@H]3[C@@H](C#N)C2
InChIInChI=1S/C13H15NO2/c1-12-3-7(6-14)10-8(4-12)9(15)5-13(10,2)11(12)16/h7-8,10H,3-5H2,1-2H3/t7-,8-,10-,12+,13-/m1/s1
InChIKeyGICJIEPQSGMZQD-QLSGDXETSA-N
XLogP1.72
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile with MolForge

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Related Compounds

(1R,6S,7R)-1,4,4-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 102070559
(1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile
CID 11804929
(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 101193344
(1R,3R,6R,7S)-1,3-dimethyl-5-propan-2-ylidenetricyclo[4.3.1.03,7]decan-2-one
CID 11031324
1-cyclopropyl-2,5,5-trimethylpyrrolidine-3-carbonitrile
CID 83846376
2-methyl-6-oxopiperidine-3-carbonitrile
CID 118992971
1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7-carbonitrile
CID 171983585
(8S)-1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-8-carbonitrile
CID 12987245
(1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile
CID 102084873
1,8-dimethylbicyclo[2.2.2]octane-2,5-dione
CID 15113068
4,4,6-trimethylbicyclo[3.2.0]heptan-2-one
CID 130037421
3-chloro-3-methyl-2-oxospiro[3.3]heptane-6-carbonitrile
CID 155478815

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile?
The IUPAC name of (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile (CID 177487888) is (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile.
What is the SMILES notation for (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile?
The canonical SMILES for (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile is C[C@]12C[C@@H]3C(=O)C[C@@](C)(C1=O)[C@@H]3[C@@H](C#N)C2.
What is the InChIKey of (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile?
The InChIKey is GICJIEPQSGMZQD-QLSGDXETSA-N. The full InChI is InChI=1S/C13H15NO2/c1-12-3-7(6-14)10-8(4-12)9(15)5-13(10,2)11(12)16/h7-8,10H,3-5H2,1-2H3/t7-,8-,10-,12+,13-/m1/s1.
What are the key properties of (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile?
(1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,8S)-1,3-dimethyl-2,5-dioxotricyclo[4.3.1.03,7]decane-8-carbonitrile is sourced from PubChem (CID 177487888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).