1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile

C11H12N4O — CID 102732435

IUPAC1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn([C@H]2CCCC[C@@H]2O)c1C#N
InChIInChI=1S/C11H12N4O/c12-5-8-10(6-13)15(7-14-8)9-3-1-2-4-11(9)16/h7,9,11,16H,1-4H2/t9-,11-/m0/s1
InChIKeyJRWIHWGTHRWBCS-ONGXEEELSA-N
MW216.24 g/mol
LogP1.10
Rot. Bonds1

About 1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile

1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile (PubChem CID 102732435) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile
PubChem CID102732435
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn([C@H]2CCCC[C@@H]2O)c1C#N
InChIInChI=1S/C11H12N4O/c12-5-8-10(6-13)15(7-14-8)9-3-1-2-4-11(9)16/h7,9,11,16H,1-4H2/t9-,11-/m0/s1
InChIKeyJRWIHWGTHRWBCS-ONGXEEELSA-N
XLogP1.10
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile (CID 102732435) is 1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn([C@H]2CCCC[C@@H]2O)c1C#N.
What is the InChIKey of 1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile?
The InChIKey is JRWIHWGTHRWBCS-ONGXEEELSA-N. The full InChI is InChI=1S/C11H12N4O/c12-5-8-10(6-13)15(7-14-8)9-3-1-2-4-11(9)16/h7,9,11,16H,1-4H2/t9-,11-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile?
1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 102732435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).