2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile

C17H21Cl2NO3 — CID 15381169

IUPAC2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile
SMILESN#CC(CO)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2NO3/c18-14-6-5-13(10-15(14)19)17(11-20,12-21)7-3-9-23-16-4-1-2-8-22-16/h5-6,10,16,21H,1-4,7-9,12H2
InChIKeyNQTJGOVLHGPRKO-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.07
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile

2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile (PubChem CID 15381169) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile
PubChem CID15381169
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Name2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile
SMILESN#CC(CO)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2NO3/c18-14-6-5-13(10-15(14)19)17(11-20,12-21)7-3-9-23-16-4-1-2-8-22-16/h5-6,10,16,21H,1-4,7-9,12H2
InChIKeyNQTJGOVLHGPRKO-UHFFFAOYSA-N
XLogP4.07
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile (CID 15381169) is 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile is N#CC(CO)(CCCOC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile?
The InChIKey is NQTJGOVLHGPRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c18-14-6-5-13(10-15(14)19)17(11-20,12-21)7-3-9-23-16-4-1-2-8-22-16/h5-6,10,16,21H,1-4,7-9,12H2.
What are the key properties of 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile?
2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile has a molecular weight of 358.27 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile is sourced from PubChem (CID 15381169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).