(1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile

C12H16N2 — CID 59060977

IUPAC(1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile
SMILESC[C@@]12CC[C@]1(C)CC(C#N)(CC#N)C2
InChIInChI=1S/C12H16N2/c1-10-3-4-11(10,2)8-12(7-10,9-14)5-6-13/h3-5,7-8H2,1-2H3/t10-,11+,12?
InChIKeyRAQIEUFFSIYVGV-FOSCPWQOSA-N
MW188.27 g/mol
LogP3.01
Rot. Bonds1

About (1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile

(1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile (PubChem CID 59060977) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile
PubChem CID59060977
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile
SMILESC[C@@]12CC[C@]1(C)CC(C#N)(CC#N)C2
InChIInChI=1S/C12H16N2/c1-10-3-4-11(10,2)8-12(7-10,9-14)5-6-13/h3-5,7-8H2,1-2H3/t10-,11+,12?
InChIKeyRAQIEUFFSIYVGV-FOSCPWQOSA-N
XLogP3.01
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methylbicyclo[3.2.0]heptane-3-carbonitrile
CID 21024487
4-Methyl-6-(2,2,3-trimethylcyclopentyl)hexanenitrile
CID 25003832
2-[(1R)-2,2,3,3-tetramethylcyclopentyl]acetonitrile
CID 58477004
2-[(1S)-2,2,3,3-tetramethylcyclopentyl]acetonitrile
CID 58477023
(1S,5R)-3-ethylbicyclo[3.2.0]heptane-3-carbonitrile
CID 58619278
(1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile
CID 59094050
(1R,5S)-bicyclo[3.2.0]heptane-3-carbonitrile
CID 59094053
2-(2,4,4-Trimethylcyclopentyl)-acetonitrile
CID 67065089
2-(2,4,4-Trimethylcyclopentyl)-propanenitrile
CID 67065300
2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile
CID 67558959
2-[(3S)-6-ethyl-3-bicyclo[3.2.0]heptanyl]propanenitrile
CID 68300825
Spiro[4.6]undecane-2,3-dicarbonitrile
CID 70984843

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile?
The IUPAC name of (1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile (CID 59060977) is (1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile.
What is the SMILES notation for (1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile?
The canonical SMILES for (1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile is C[C@@]12CC[C@]1(C)CC(C#N)(CC#N)C2.
What is the InChIKey of (1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile?
The InChIKey is RAQIEUFFSIYVGV-FOSCPWQOSA-N. The full InChI is InChI=1S/C12H16N2/c1-10-3-4-11(10,2)8-12(7-10,9-14)5-6-13/h3-5,7-8H2,1-2H3/t10-,11+,12?.
What are the key properties of (1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile?
(1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile has a molecular weight of 188.27 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(cyanomethyl)-1,5-dimethylbicyclo[3.2.0]heptane-3-carbonitrile is sourced from PubChem (CID 59060977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).