4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile

C17H26N2O2 — CID 21176460

IUPAC4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile
SMILESCC(C)(C1CCC(O)(C#N)CC1)C1CCC(O)(C#N)CC1
InChIInChI=1S/C17H26N2O2/c1-15(2,13-3-7-16(20,11-18)8-4-13)14-5-9-17(21,12-19)10-6-14/h13-14,20-21H,3-10H2,1-2H3
InChIKeyINJDSIXYPDIQTQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.90
Rot. Bonds2

About 4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile

4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile (PubChem CID 21176460) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile
PubChem CID21176460
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile
SMILESCC(C)(C1CCC(O)(C#N)CC1)C1CCC(O)(C#N)CC1
InChIInChI=1S/C17H26N2O2/c1-15(2,13-3-7-16(20,11-18)8-4-13)14-5-9-17(21,12-19)10-6-14/h13-14,20-21H,3-10H2,1-2H3
InChIKeyINJDSIXYPDIQTQ-UHFFFAOYSA-N
XLogP2.90
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile?
The IUPAC name of 4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile (CID 21176460) is 4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile?
The canonical SMILES for 4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile is CC(C)(C1CCC(O)(C#N)CC1)C1CCC(O)(C#N)CC1.
What is the InChIKey of 4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile?
The InChIKey is INJDSIXYPDIQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-15(2,13-3-7-16(20,11-18)8-4-13)14-5-9-17(21,12-19)10-6-14/h13-14,20-21H,3-10H2,1-2H3.
What are the key properties of 4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile?
4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile has a molecular weight of 290.41 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyano-4-hydroxycyclohexyl)propan-2-yl]-1-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 21176460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).