3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile

C17H21NO2 — CID 90765469

IUPAC3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile
SMILESN#CCC(O)c1cccc(C=CC2(O)CCCCC2)c1
InChIInChI=1S/C17H21NO2/c18-12-8-16(19)15-6-4-5-14(13-15)7-11-17(20)9-2-1-3-10-17/h4-7,11,13,16,19-20H,1-3,8-10H2
InChIKeyUJMXDUXRULKJDN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.34
Rot. Bonds4

About 3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile

3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile (PubChem CID 90765469) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile
PubChem CID90765469
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile
SMILESN#CCC(O)c1cccc(C=CC2(O)CCCCC2)c1
InChIInChI=1S/C17H21NO2/c18-12-8-16(19)15-6-4-5-14(13-15)7-11-17(20)9-2-1-3-10-17/h4-7,11,13,16,19-20H,1-3,8-10H2
InChIKeyUJMXDUXRULKJDN-UHFFFAOYSA-N
XLogP3.34
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile?
The IUPAC name of 3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile (CID 90765469) is 3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile.
What is the SMILES notation for 3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile?
The canonical SMILES for 3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile is N#CCC(O)c1cccc(C=CC2(O)CCCCC2)c1.
What is the InChIKey of 3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile?
The InChIKey is UJMXDUXRULKJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c18-12-8-16(19)15-6-4-5-14(13-15)7-11-17(20)9-2-1-3-10-17/h4-7,11,13,16,19-20H,1-3,8-10H2.
What are the key properties of 3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile?
3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile has a molecular weight of 271.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[3-[2-(1-hydroxycyclohexyl)ethenyl]phenyl]propanenitrile is sourced from PubChem (CID 90765469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).