3-chloro-4-(6-hydroxyhexoxy)benzonitrile

C13H16ClNO2 — CID 107703782

IUPAC3-chloro-4-(6-hydroxyhexoxy)benzonitrile
SMILESN#Cc1ccc(OCCCCCCO)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c14-12-9-11(10-15)5-6-13(12)17-8-4-2-1-3-7-16/h5-6,9,16H,1-4,7-8H2
InChIKeyZIKSSZDRTNPOJT-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.14
Rot. Bonds7

About 3-chloro-4-(6-hydroxyhexoxy)benzonitrile

3-chloro-4-(6-hydroxyhexoxy)benzonitrile (PubChem CID 107703782) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-4-(6-hydroxyhexoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(6-hydroxyhexoxy)benzonitrile
PubChem CID107703782
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-chloro-4-(6-hydroxyhexoxy)benzonitrile
SMILESN#Cc1ccc(OCCCCCCO)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c14-12-9-11(10-15)5-6-13(12)17-8-4-2-1-3-7-16/h5-6,9,16H,1-4,7-8H2
InChIKeyZIKSSZDRTNPOJT-UHFFFAOYSA-N
XLogP3.14
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile
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3-chloro-4-(2,3-dichloroprop-2-enoxy)benzonitrile
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5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
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4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
CID 63512823
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
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3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(6-hydroxyhexoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(6-hydroxyhexoxy)benzonitrile (CID 107703782) is 3-chloro-4-(6-hydroxyhexoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(6-hydroxyhexoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(6-hydroxyhexoxy)benzonitrile is N#Cc1ccc(OCCCCCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(6-hydroxyhexoxy)benzonitrile?
The InChIKey is ZIKSSZDRTNPOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-12-9-11(10-15)5-6-13(12)17-8-4-2-1-3-7-16/h5-6,9,16H,1-4,7-8H2.
What are the key properties of 3-chloro-4-(6-hydroxyhexoxy)benzonitrile?
3-chloro-4-(6-hydroxyhexoxy)benzonitrile has a molecular weight of 253.73 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(6-hydroxyhexoxy)benzonitrile is sourced from PubChem (CID 107703782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).