2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile

C12H14ClNO2 — CID 102674649

IUPAC2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
SMILESCC(C)(O)CCOc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClNO2/c1-12(2,15)5-6-16-10-4-3-9(8-14)11(13)7-10/h3-4,7,15H,5-6H2,1-2H3
InChIKeyNMWIFQPWHIJAPS-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.75
Rot. Bonds4

About 2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile

2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile (PubChem CID 102674649) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
PubChem CID102674649
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
SMILESCC(C)(O)CCOc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClNO2/c1-12(2,15)5-6-16-10-4-3-9(8-14)11(13)7-10/h3-4,7,15H,5-6H2,1-2H3
InChIKeyNMWIFQPWHIJAPS-UHFFFAOYSA-N
XLogP2.75
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
2-chloro-4-decoxybenzonitrile
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2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile
CID 114265265
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632
2-chloro-4-pent-4-ynoxybenzonitrile
CID 102674687
3-(3-chloro-4-cyanophenoxy)-N-ethylpropanamide
CID 102724123
2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
2-chloro-4-(2-methylbutan-2-yloxy)benzonitrile
CID 62948673
4-(3,3-dimethylbutoxy)-2-methylbenzonitrile
CID 81282280
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
CID 106438469
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461
2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
CID 102724649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile (CID 102674649) is 2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile is CC(C)(O)CCOc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile?
The InChIKey is NMWIFQPWHIJAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-12(2,15)5-6-16-10-4-3-9(8-14)11(13)7-10/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile?
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile has a molecular weight of 239.70 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile is sourced from PubChem (CID 102674649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).