(E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile

C12H15N3O — CID 13249203

IUPAC(E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile
SMILESN#C/C=C(/n1ccnc1)C1(O)CCCCC1
InChIInChI=1S/C12H15N3O/c13-7-4-11(15-9-8-14-10-15)12(16)5-2-1-3-6-12/h4,8-10,16H,1-3,5-6H2/b11-4+
InChIKeyBOLMUGPNKZXZHP-NYYWCZLTSA-N
MW217.27 g/mol
LogP1.94
Rot. Bonds2

About (E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile

(E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile (PubChem CID 13249203) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile
PubChem CID13249203
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile
SMILESN#C/C=C(/n1ccnc1)C1(O)CCCCC1
InChIInChI=1S/C12H15N3O/c13-7-4-11(15-9-8-14-10-15)12(16)5-2-1-3-6-12/h4,8-10,16H,1-3,5-6H2/b11-4+
InChIKeyBOLMUGPNKZXZHP-NYYWCZLTSA-N
XLogP1.94
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile
CID 13249202
5-[(Z)-2-cyano-1-imidazol-1-ylethenyl]thiophene-2-carbonitrile
CID 19004187
N-[1-(hydroxymethyl)cyclohexyl]imidazole-1-carboxamide
CID 81258007
4-hydroxy-3-imidazol-1-yl-4-methylhex-2-enenitrile
CID 23763314
4-[cycloheptylidene(imidazol-1-yl)methyl]benzonitrile
CID 14852897
1-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cycloheptane-1-carbonitrile
CID 110172730
imidazol-1-yl-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 175064387
4-(1-imidazol-1-ylcyclopentyl)benzonitrile
CID 14231162
imidazol-1-yl-(1-phenylcyclopentyl)methanone
CID 110464353
1-cyano-N-(2-imidazol-1-ylethyl)cyclopentane-1-carboxamide
CID 60717326
potassium imidazole-1-carbodithioate
CID 102210808
4-(1-imidazol-1-ylethenyl)benzonitrile
CID 11819989

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile (CID 13249203) is (E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile is N#C/C=C(/n1ccnc1)C1(O)CCCCC1.
What is the InChIKey of (E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile?
The InChIKey is BOLMUGPNKZXZHP-NYYWCZLTSA-N. The full InChI is InChI=1S/C12H15N3O/c13-7-4-11(15-9-8-14-10-15)12(16)5-2-1-3-6-12/h4,8-10,16H,1-3,5-6H2/b11-4+.
What are the key properties of (E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile?
(E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile has a molecular weight of 217.27 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile is sourced from PubChem (CID 13249203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).