2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile

C12H18N2O — CID 10703493

IUPAC2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile
SMILESCC1(C)[C@H]2C/C(=N\CC#N)[C@](C)(O)[C@@H]1C2
InChIInChI=1S/C12H18N2O/c1-11(2)8-6-9(11)12(3,15)10(7-8)14-5-4-13/h8-9,15H,5-7H2,1-3H3/b14-10+/t8-,9-,12-/m1/s1
InChIKeyMUFHRPRAQSPURX-RDPNCVAISA-N
MW206.29 g/mol
LogP1.77
Rot. Bonds1

About 2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile

2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile (PubChem CID 10703493) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile
PubChem CID10703493
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile
SMILESCC1(C)[C@H]2C/C(=N\CC#N)[C@](C)(O)[C@@H]1C2
InChIInChI=1S/C12H18N2O/c1-11(2)8-6-9(11)12(3,15)10(7-8)14-5-4-13/h8-9,15H,5-7H2,1-3H3/b14-10+/t8-,9-,12-/m1/s1
InChIKeyMUFHRPRAQSPURX-RDPNCVAISA-N
XLogP1.77
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile?
The IUPAC name of 2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile (CID 10703493) is 2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile.
What is the SMILES notation for 2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile?
The canonical SMILES for 2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile is CC1(C)[C@H]2C/C(=N\CC#N)[C@](C)(O)[C@@H]1C2.
What is the InChIKey of 2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile?
The InChIKey is MUFHRPRAQSPURX-RDPNCVAISA-N. The full InChI is InChI=1S/C12H18N2O/c1-11(2)8-6-9(11)12(3,15)10(7-8)14-5-4-13/h8-9,15H,5-7H2,1-3H3/b14-10+/t8-,9-,12-/m1/s1.
What are the key properties of 2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile?
2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile has a molecular weight of 206.29 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetonitrile is sourced from PubChem (CID 10703493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).