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

C12H15N3O — CID 13249202

IUPAC(Z)-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-WCIBSUBMSA-N
MW217.27 g/mol
LogP1.94
Rot. Bonds2

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

(Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile (PubChem CID 13249202) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile
PubChem CID13249202
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(Z)-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-WCIBSUBMSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile (CID 13249202) is (Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile is N#C/C=C(\n1ccnc1)C1(O)CCCCC1.
What is the InChIKey of (Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile?
The InChIKey is BOLMUGPNKZXZHP-WCIBSUBMSA-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 (Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile?
(Z)-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 (Z)-3-(1-hydroxycyclohexyl)-3-imidazol-1-ylprop-2-enenitrile is sourced from PubChem (CID 13249202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).