3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile

C13H19N — CID 57226707

IUPAC3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile
SMILESC[C@H]1C[C@@H]2C(C[C@@H]1C=CC#N)C2(C)C
InChIInChI=1S/C13H19N/c1-9-7-11-12(13(11,2)3)8-10(9)5-4-6-14/h4-5,9-12H,7-8H2,1-3H3/t9-,10-,11+,12?/m0/s1
InChIKeyRCAHNKBVXSNLBI-WSMDXJOWSA-N
MW189.30 g/mol
LogP3.38
Rot. Bonds1

About 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile

3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile (PubChem CID 57226707) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile
PubChem CID57226707
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile
SMILESC[C@H]1C[C@@H]2C(C[C@@H]1C=CC#N)C2(C)C
InChIInChI=1S/C13H19N/c1-9-7-11-12(13(11,2)3)8-10(9)5-4-6-14/h4-5,9-12H,7-8H2,1-3H3/t9-,10-,11+,12?/m0/s1
InChIKeyRCAHNKBVXSNLBI-WSMDXJOWSA-N
XLogP3.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile with MolForge

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Related Compounds

3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile
CID 3085760
(E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile
CID 6450422
trans-(1R,3S)-3-(2-cyanoethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 159613129
CID 136897890
CID 136897890
3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 175434398
2,3,5,5,8,8,9,9,12,12-decamethyl-1,2,3,4,4a,5a,6,6a,7,10,10a,11,11a,12a-tetradecahydrotetracene
CID 22894527
1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane
CID 20661398
3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile
CID 54163825
3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile
CID 45098251
(E)-(413C)but-2-enenitrile
CID 10986149
3-cyclobutylprop-2-enenitrile
CID 67335602
(1R,4S,6R)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 131020797

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile?
The IUPAC name of 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile (CID 57226707) is 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile.
What is the SMILES notation for 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile?
The canonical SMILES for 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile is C[C@H]1C[C@@H]2C(C[C@@H]1C=CC#N)C2(C)C.
What is the InChIKey of 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile?
The InChIKey is RCAHNKBVXSNLBI-WSMDXJOWSA-N. The full InChI is InChI=1S/C13H19N/c1-9-7-11-12(13(11,2)3)8-10(9)5-4-6-14/h4-5,9-12H,7-8H2,1-3H3/t9-,10-,11+,12?/m0/s1.
What are the key properties of 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile?
3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile has a molecular weight of 189.30 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]prop-2-enenitrile is sourced from PubChem (CID 57226707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).