3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile

C12H17NO — CID 130929907

IUPAC3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile
SMILESCC1(C)[C@H]2CC=C(C(O)CC#N)[C@@H]1C2
InChIInChI=1S/C12H17NO/c1-12(2)8-3-4-9(10(12)7-8)11(14)5-6-13/h4,8,10-11,14H,3,5,7H2,1-2H3/t8-,10-,11?/m0/s1
InChIKeyYQUGQMUESXWTOK-AZXCQMJXSA-N
MW191.27 g/mol
LogP2.25
Rot. Bonds2

About 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile

3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile (PubChem CID 130929907) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile
PubChem CID130929907
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile
SMILESCC1(C)[C@H]2CC=C(C(O)CC#N)[C@@H]1C2
InChIInChI=1S/C12H17NO/c1-12(2)8-3-4-9(10(12)7-8)11(14)5-6-13/h4,8,10-11,14H,3,5,7H2,1-2H3/t8-,10-,11?/m0/s1
InChIKeyYQUGQMUESXWTOK-AZXCQMJXSA-N
XLogP2.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile (CID 130929907) is 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile is CC1(C)[C@H]2CC=C(C(O)CC#N)[C@@H]1C2.
What is the InChIKey of 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile?
The InChIKey is YQUGQMUESXWTOK-AZXCQMJXSA-N. The full InChI is InChI=1S/C12H17NO/c1-12(2)8-3-4-9(10(12)7-8)11(14)5-6-13/h4,8,10-11,14H,3,5,7H2,1-2H3/t8-,10-,11?/m0/s1.
What are the key properties of 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile?
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile has a molecular weight of 191.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 130929907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).