2-chloro-4-(2-methylbutoxy)benzonitrile

C12H14ClNO — CID 102674615

IUPAC2-chloro-4-(2-methylbutoxy)benzonitrile
SMILESCCC(C)COc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClNO/c1-3-9(2)8-15-11-5-4-10(7-14)12(13)6-11/h4-6,9H,3,8H2,1-2H3
InChIKeyCPDMCXAJLBVYKU-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.64
Rot. Bonds4

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

2-chloro-4-(2-methylbutoxy)benzonitrile (PubChem CID 102674615) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-chloro-4-(2-methylbutoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-methylbutoxy)benzonitrile
PubChem CID102674615
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-chloro-4-(2-methylbutoxy)benzonitrile
SMILESCCC(C)COc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClNO/c1-3-9(2)8-15-11-5-4-10(7-14)12(13)6-11/h4-6,9H,3,8H2,1-2H3
InChIKeyCPDMCXAJLBVYKU-UHFFFAOYSA-N
XLogP3.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
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-methylbutylsulfanyl)benzonitrile
CID 107749368
2-chloro-4-methylbenzonitrile;ethane;3-methyloctane
CID 143704166
1-chloro-3-(2-methylbutoxy)benzene
CID 64764370
2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile
CID 62948673
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylbutoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(2-methylbutoxy)benzonitrile (CID 102674615) is 2-chloro-4-(2-methylbutoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2-methylbutoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(2-methylbutoxy)benzonitrile is CCC(C)COc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylbutoxy)benzonitrile?
The InChIKey is CPDMCXAJLBVYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-3-9(2)8-15-11-5-4-10(7-14)12(13)6-11/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 2-chloro-4-(2-methylbutoxy)benzonitrile?
2-chloro-4-(2-methylbutoxy)benzonitrile has a molecular weight of 223.70 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylbutoxy)benzonitrile is sourced from PubChem (CID 102674615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).