5-chloro-2-hydroxy-3-methylbenzonitrile

C8H6ClNO — CID 100584864

IUPAC5-chloro-2-hydroxy-3-methylbenzonitrile
SMILESCc1cc(Cl)cc(C#N)c1O
InChIInChI=1S/C8H6ClNO/c1-5-2-7(9)3-6(4-10)8(5)11/h2-3,11H,1H3
InChIKeySIQPPKKBRKKJRN-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.23
Rot. Bonds

About 5-chloro-2-hydroxy-3-methylbenzonitrile

5-chloro-2-hydroxy-3-methylbenzonitrile (PubChem CID 100584864) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-methylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-hydroxy-3-methylbenzonitrile
PubChem CID100584864
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name5-chloro-2-hydroxy-3-methylbenzonitrile
SMILESCc1cc(Cl)cc(C#N)c1O
InChIInChI=1S/C8H6ClNO/c1-5-2-7(9)3-6(4-10)8(5)11/h2-3,11H,1H3
InChIKeySIQPPKKBRKKJRN-UHFFFAOYSA-N
XLogP2.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3-methylbenzonitrile?
The IUPAC name of 5-chloro-2-hydroxy-3-methylbenzonitrile (CID 100584864) is 5-chloro-2-hydroxy-3-methylbenzonitrile.
What is the SMILES notation for 5-chloro-2-hydroxy-3-methylbenzonitrile?
The canonical SMILES for 5-chloro-2-hydroxy-3-methylbenzonitrile is Cc1cc(Cl)cc(C#N)c1O.
What is the InChIKey of 5-chloro-2-hydroxy-3-methylbenzonitrile?
The InChIKey is SIQPPKKBRKKJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c1-5-2-7(9)3-6(4-10)8(5)11/h2-3,11H,1H3.
What are the key properties of 5-chloro-2-hydroxy-3-methylbenzonitrile?
5-chloro-2-hydroxy-3-methylbenzonitrile has a molecular weight of 167.59 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-3-methylbenzonitrile is sourced from PubChem (CID 100584864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).