2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile

C9H8ClNO — CID 84768635

IUPAC2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile
SMILESCc1cc(CC#N)cc(O)c1Cl
InChIInChI=1S/C9H8ClNO/c1-6-4-7(2-3-11)5-8(12)9(6)10/h4-5,12H,2H2,1H3
InChIKeyUIBYXLPXHCNCKV-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.42
Rot. Bonds1

About 2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile

2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile (PubChem CID 84768635) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile
PubChem CID84768635
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile
SMILESCc1cc(CC#N)cc(O)c1Cl
InChIInChI=1S/C9H8ClNO/c1-6-4-7(2-3-11)5-8(12)9(6)10/h4-5,12H,2H2,1H3
InChIKeyUIBYXLPXHCNCKV-UHFFFAOYSA-N
XLogP2.42
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile?
The IUPAC name of 2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile (CID 84768635) is 2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile is Cc1cc(CC#N)cc(O)c1Cl.
What is the InChIKey of 2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile?
The InChIKey is UIBYXLPXHCNCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-6-4-7(2-3-11)5-8(12)9(6)10/h4-5,12H,2H2,1H3.
What are the key properties of 2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile?
2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile has a molecular weight of 181.62 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile is sourced from PubChem (CID 84768635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).