3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile

C10H10ClNO — CID 84773803

IUPAC3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile
SMILESCc1cc(CCC#N)cc(Cl)c1O
InChIInChI=1S/C10H10ClNO/c1-7-5-8(3-2-4-12)6-9(11)10(7)13/h5-6,13H,2-3H2,1H3
InChIKeyIQEGLLINTPACGJ-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.81
Rot. Bonds2

About 3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile

3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile (PubChem CID 84773803) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile
PubChem CID84773803
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile
SMILESCc1cc(CCC#N)cc(Cl)c1O
InChIInChI=1S/C10H10ClNO/c1-7-5-8(3-2-4-12)6-9(11)10(7)13/h5-6,13H,2-3H2,1H3
InChIKeyIQEGLLINTPACGJ-UHFFFAOYSA-N
XLogP2.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile?
The IUPAC name of 3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile (CID 84773803) is 3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile.
What is the SMILES notation for 3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile?
The canonical SMILES for 3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile is Cc1cc(CCC#N)cc(Cl)c1O.
What is the InChIKey of 3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile?
The InChIKey is IQEGLLINTPACGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-7-5-8(3-2-4-12)6-9(11)10(7)13/h5-6,13H,2-3H2,1H3.
What are the key properties of 3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile?
3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile has a molecular weight of 195.65 g/mol, XLogP of 2.81, 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-5-methylphenyl)propanenitrile is sourced from PubChem (CID 84773803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).