2-chloro-4-decoxybenzonitrile

C17H24ClNO — CID 102724082

IUPAC2-chloro-4-decoxybenzonitrile
SMILESCCCCCCCCCCOc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H24ClNO/c1-2-3-4-5-6-7-8-9-12-20-16-11-10-15(14-19)17(18)13-16/h10-11,13H,2-9,12H2,1H3
InChIKeyYYMFIBAPDITACT-UHFFFAOYSA-N
MW293.84 g/mol
LogP5.73
Rot. Bonds10

About 2-chloro-4-decoxybenzonitrile

2-chloro-4-decoxybenzonitrile (PubChem CID 102724082) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 2-chloro-4-decoxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-decoxybenzonitrile
PubChem CID102724082
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name2-chloro-4-decoxybenzonitrile
SMILESCCCCCCCCCCOc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H24ClNO/c1-2-3-4-5-6-7-8-9-12-20-16-11-10-15(14-19)17(18)13-16/h10-11,13H,2-9,12H2,1H3
InChIKeyYYMFIBAPDITACT-UHFFFAOYSA-N
XLogP5.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.84
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-hexoxybenzonitrile
CID 107276962
(3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate
CID 54476833
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
2-chloro-4-pent-4-ynoxybenzonitrile
CID 102674687
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
4-decoxybenzonitrile
CID 19021371
2-chloro-4-[(4-ethylphenyl)methoxy]benzonitrile
CID 102723978
2-chloro-4-(2-methylbutoxy)benzonitrile
CID 102674615
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-decoxybenzonitrile?
The IUPAC name of 2-chloro-4-decoxybenzonitrile (CID 102724082) is 2-chloro-4-decoxybenzonitrile.
What is the SMILES notation for 2-chloro-4-decoxybenzonitrile?
The canonical SMILES for 2-chloro-4-decoxybenzonitrile is CCCCCCCCCCOc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-decoxybenzonitrile?
The InChIKey is YYMFIBAPDITACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-2-3-4-5-6-7-8-9-12-20-16-11-10-15(14-19)17(18)13-16/h10-11,13H,2-9,12H2,1H3.
What are the key properties of 2-chloro-4-decoxybenzonitrile?
2-chloro-4-decoxybenzonitrile has a molecular weight of 293.84 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-decoxybenzonitrile is sourced from PubChem (CID 102724082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).