2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile

C12H14ClNO — CID 62948673

IUPAC2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile
SMILESCCC(C)(C)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClNO/c1-4-12(2,3)15-10-6-5-9(8-14)11(13)7-10/h5-7H,4H2,1-3H3
InChIKeyPXXNCRRNGSAIDE-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.78
Rot. Bonds3

About 2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile

2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile (PubChem CID 62948673) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile
PubChem CID62948673
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile
SMILESCCC(C)(C)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClNO/c1-4-12(2,3)15-10-6-5-9(8-14)11(13)7-10/h5-7H,4H2,1-3H3
InChIKeyPXXNCRRNGSAIDE-UHFFFAOYSA-N
XLogP3.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(2-methylbutan-2-yl)benzonitrile
CID 146174656
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
CID 113324293
2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
2-chloro-4-decoxybenzonitrile
CID 102724082
2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile
CID 114265265
(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
2-chloro-4-(2-methylbutoxy)benzonitrile
CID 102674615
2-chloro-4-[(4-ethylphenyl)methoxy]benzonitrile
CID 102723978
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
CID 102724649
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile?
The IUPAC name of 2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile (CID 62948673) is 2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile is CCC(C)(C)Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile?
The InChIKey is PXXNCRRNGSAIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-4-12(2,3)15-10-6-5-9(8-14)11(13)7-10/h5-7H,4H2,1-3H3.
What are the key properties of 2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile?
2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile has a molecular weight of 223.70 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile is sourced from PubChem (CID 62948673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).