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

C12H14ClNO2 — CID 114493855

IUPAC3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile
SMILESCCC(C)(O)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-3-12(2,15)8-16-11-5-4-9(7-14)6-10(11)13/h4-6,15H,3,8H2,1-2H3
InChIKeyFIAPNYMKZZREEZ-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.75
Rot. Bonds4

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

3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile (PubChem CID 114493855) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile
PubChem CID114493855
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile
SMILESCCC(C)(O)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-3-12(2,15)8-16-11-5-4-9(7-14)6-10(11)13/h4-6,15H,3,8H2,1-2H3
InChIKeyFIAPNYMKZZREEZ-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile (CID 114493855) is 3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile is CCC(C)(O)COc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile?
The InChIKey is FIAPNYMKZZREEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-12(2,15)8-16-11-5-4-9(7-14)6-10(11)13/h4-6,15H,3,8H2,1-2H3.
What are the key properties of 3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile?
3-chloro-4-(2-hydroxy-2-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 3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile is sourced from PubChem (CID 114493855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).