2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile

C15H17Cl2NO2 — CID 19007194

IUPAC2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile
SMILESN#CCc1ccc(Cl)c(Cl)c1CCOC1CCCCO1
InChIInChI=1S/C15H17Cl2NO2/c16-13-5-4-11(6-8-18)12(15(13)17)7-10-20-14-3-1-2-9-19-14/h4-5,14H,1-3,6-7,9-10H2
InChIKeyPHBSAQKBSRFSBM-UHFFFAOYSA-N
MW314.21 g/mol
LogP4.15
Rot. Bonds5

About 2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile

2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile (PubChem CID 19007194) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile
PubChem CID19007194
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Name2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile
SMILESN#CCc1ccc(Cl)c(Cl)c1CCOC1CCCCO1
InChIInChI=1S/C15H17Cl2NO2/c16-13-5-4-11(6-8-18)12(15(13)17)7-10-20-14-3-1-2-9-19-14/h4-5,14H,1-3,6-7,9-10H2
InChIKeyPHBSAQKBSRFSBM-UHFFFAOYSA-N
XLogP4.15
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile?
The IUPAC name of 2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile (CID 19007194) is 2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile is N#CCc1ccc(Cl)c(Cl)c1CCOC1CCCCO1.
What is the InChIKey of 2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile?
The InChIKey is PHBSAQKBSRFSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c16-13-5-4-11(6-8-18)12(15(13)17)7-10-20-14-3-1-2-9-19-14/h4-5,14H,1-3,6-7,9-10H2.
What are the key properties of 2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile?
2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile has a molecular weight of 314.21 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile is sourced from PubChem (CID 19007194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).