2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile

C13H16ClNO2 — CID 114265265

IUPAC2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile
SMILESCC(C)(C)C(O)COc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-13(2,3)12(16)8-17-10-5-4-9(7-15)11(14)6-10/h4-6,12,16H,8H2,1-3H3
InChIKeyOFEANTZXKCWVJP-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.00
Rot. Bonds3

About 2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile

2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile (PubChem CID 114265265) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile
PubChem CID114265265
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile
SMILESCC(C)(C)C(O)COc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-13(2,3)12(16)8-17-10-5-4-9(7-15)11(14)6-10/h4-6,12,16H,8H2,1-3H3
InChIKeyOFEANTZXKCWVJP-UHFFFAOYSA-N
XLogP3.00
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
CID 102724649
2-chloro-4-(2-methylbutoxy)benzonitrile
CID 102674615
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile
CID 62948673
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
CID 106438469
2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103134259
2-chloro-4-decoxybenzonitrile
CID 102724082
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 87485257
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile (CID 114265265) is 2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile is CC(C)(C)C(O)COc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile?
The InChIKey is OFEANTZXKCWVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(2,3)12(16)8-17-10-5-4-9(7-15)11(14)6-10/h4-6,12,16H,8H2,1-3H3.
What are the key properties of 2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile?
2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile has a molecular weight of 253.73 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile is sourced from PubChem (CID 114265265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).