3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile

C11H12ClNO — CID 84781034

IUPAC3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile
SMILESCc1cc(CCC#N)c(C)c(Cl)c1O
InChIInChI=1S/C11H12ClNO/c1-7-6-9(4-3-5-13)8(2)10(12)11(7)14/h6,14H,3-4H2,1-2H3
InChIKeyACKYHBLJAXUMNA-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.12
Rot. Bonds2

About 3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile

3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile (PubChem CID 84781034) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile
PubChem CID84781034
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile
SMILESCc1cc(CCC#N)c(C)c(Cl)c1O
InChIInChI=1S/C11H12ClNO/c1-7-6-9(4-3-5-13)8(2)10(12)11(7)14/h6,14H,3-4H2,1-2H3
InChIKeyACKYHBLJAXUMNA-UHFFFAOYSA-N
XLogP3.12
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-Chloro-7-hydroxy-3-(4-hydroxy-phenyl)-naphthalene-1-carbonitrile
CID 10236450
2-Chloro-3,4-dimethylphenol
CID 247338
4-Chloro-2,3,5-trimethylphenol
CID 246772
5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzonitrile
CID 72194942
2-Chloro-6-methyl-3-(1-methylethyl)phenol
CID 3018051
3-Chloro-5-cyclohexyl-2-hydroxybenzonitrile
CID 3827412
2-Chloro-6-isopropyl-m-cresol
CID 81902
4-Chloro-2,3,6-trimethylphenol
CID 262102
3-Hydroxy-2,4,6-trimethylbenzonitrile
CID 10920827
4,6-Di-tert-butyl-2-chloro-3-methylphenol
CID 232974
2-Chloro-3,6-dimethylphenol
CID 10154171
4-Chloro-3,5-dimethyl-6-ethylphenol
CID 15007724

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile?
The IUPAC name of 3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile (CID 84781034) is 3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile.
What is the SMILES notation for 3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile?
The canonical SMILES for 3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile is Cc1cc(CCC#N)c(C)c(Cl)c1O.
What is the InChIKey of 3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile?
The InChIKey is ACKYHBLJAXUMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-7-6-9(4-3-5-13)8(2)10(12)11(7)14/h6,14H,3-4H2,1-2H3.
What are the key properties of 3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile?
3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile has a molecular weight of 209.68 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxy-2,5-dimethylphenyl)propanenitrile is sourced from PubChem (CID 84781034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).