2-chloro-4-(2-ethylbutoxy)benzonitrile

C13H16ClNO — CID 102724077

IUPAC2-chloro-4-(2-ethylbutoxy)benzonitrile
SMILESCCC(CC)COc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClNO/c1-3-10(4-2)9-16-12-6-5-11(8-15)13(14)7-12/h5-7,10H,3-4,9H2,1-2H3
InChIKeyACMZAXGKAVIXEF-UHFFFAOYSA-N
MW237.73 g/mol
LogP4.03
Rot. Bonds5

About 2-chloro-4-(2-ethylbutoxy)benzonitrile

2-chloro-4-(2-ethylbutoxy)benzonitrile (PubChem CID 102724077) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-chloro-4-(2-ethylbutoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-ethylbutoxy)benzonitrile
PubChem CID102724077
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-chloro-4-(2-ethylbutoxy)benzonitrile
SMILESCCC(CC)COc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClNO/c1-3-10(4-2)9-16-12-6-5-11(8-15)13(14)7-12/h5-7,10H,3-4,9H2,1-2H3
InChIKeyACMZAXGKAVIXEF-UHFFFAOYSA-N
XLogP4.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
2-chloro-4-(2-methylbutoxy)benzonitrile
CID 102674615
2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
CID 102724649
2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile
CID 114265265
2-chloro-4-decoxybenzonitrile
CID 102724082
2-chloro-4-[(4-ethylphenyl)methoxy]benzonitrile
CID 102723978
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile
CID 62948673
2-(bromomethyl)-1-chloro-4-(2-ethylbutoxy)benzene
CID 86690419
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
CID 106438469

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-ethylbutoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(2-ethylbutoxy)benzonitrile (CID 102724077) is 2-chloro-4-(2-ethylbutoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2-ethylbutoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(2-ethylbutoxy)benzonitrile is CCC(CC)COc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-ethylbutoxy)benzonitrile?
The InChIKey is ACMZAXGKAVIXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-3-10(4-2)9-16-12-6-5-11(8-15)13(14)7-12/h5-7,10H,3-4,9H2,1-2H3.
What are the key properties of 2-chloro-4-(2-ethylbutoxy)benzonitrile?
2-chloro-4-(2-ethylbutoxy)benzonitrile has a molecular weight of 237.73 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-ethylbutoxy)benzonitrile is sourced from PubChem (CID 102724077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).