cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile

C16H22N2O — CID 10923219

IUPACcis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile
SMILESC=C[C@H]1C[C@]1(C#N)/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O
InChIInChI=1S/C16H22N2O/c1-5-10-8-16(10,9-17)18-13-7-11-6-12(14(11,2)3)15(13,4)19/h5,10-12,19H,1,6-8H2,2-4H3/b18-13+/t10-,11-,12-,15-,16+/m0/s1
InChIKeyWQEXKFBTBUJIJQ-UKBSSOHGSA-N
MW258.37 g/mol
LogP2.71
Rot. Bonds2

About cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile

cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile (PubChem CID 10923219) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile
PubChem CID10923219
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Namecis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile
SMILESC=C[C@H]1C[C@]1(C#N)/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O
InChIInChI=1S/C16H22N2O/c1-5-10-8-16(10,9-17)18-13-7-11-6-12(14(11,2)3)15(13,4)19/h5,10-12,19H,1,6-8H2,2-4H3/b18-13+/t10-,11-,12-,15-,16+/m0/s1
InChIKeyWQEXKFBTBUJIJQ-UKBSSOHGSA-N
XLogP2.71
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile (CID 10923219) is cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile is C=C[C@H]1C[C@]1(C#N)/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O.
What is the InChIKey of cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile?
The InChIKey is WQEXKFBTBUJIJQ-UKBSSOHGSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-10-8-16(10,9-17)18-13-7-11-6-12(14(11,2)3)15(13,4)19/h5,10-12,19H,1,6-8H2,2-4H3/b18-13+/t10-,11-,12-,15-,16+/m0/s1.
What are the key properties of cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile?
cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-ethenyl-1-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]cyclopropane-1-carbonitrile is sourced from PubChem (CID 10923219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).