6-acetyl-3-chloro-2-hydroxybenzonitrile

C9H6ClNO2 — CID 171008954

IUPAC6-acetyl-3-chloro-2-hydroxybenzonitrile
SMILESCC(=O)c1ccc(Cl)c(O)c1C#N
InChIInChI=1S/C9H6ClNO2/c1-5(12)6-2-3-8(10)9(13)7(6)4-11/h2-3,13H,1H3
InChIKeyGKNABURKNSDTDY-UHFFFAOYSA-N
MW195.60 g/mol
LogP2.12
Rot. Bonds1

About 6-acetyl-3-chloro-2-hydroxybenzonitrile

6-acetyl-3-chloro-2-hydroxybenzonitrile (PubChem CID 171008954) has the molecular formula C9H6ClNO2 and a molecular weight of 195.60 g/mol. Its IUPAC name is 6-acetyl-3-chloro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name6-acetyl-3-chloro-2-hydroxybenzonitrile
PubChem CID171008954
Molecular FormulaC9H6ClNO2
Molecular Weight195.60 g/mol
Exact Mass195.01
IUPAC Name6-acetyl-3-chloro-2-hydroxybenzonitrile
SMILESCC(=O)c1ccc(Cl)c(O)c1C#N
InChIInChI=1S/C9H6ClNO2/c1-5(12)6-2-3-8(10)9(13)7(6)4-11/h2-3,13H,1H3
InChIKeyGKNABURKNSDTDY-UHFFFAOYSA-N
XLogP2.12
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-acetyl-2-chloro-3-iodobenzonitrile
CID 171009930
6-acetyl-3-hydroxy-2-methylbenzonitrile
CID 171020267
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
3-acetyl-6-hydroxy-2-iodobenzonitrile
CID 171020129
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile
CID 171004647
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
5-acetyl-2-amino-3,6-dichlorobenzonitrile
CID 14621101
6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
CID 91863645
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
CID 118845235
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-chloro-2-hydroxybenzonitrile?
The IUPAC name of 6-acetyl-3-chloro-2-hydroxybenzonitrile (CID 171008954) is 6-acetyl-3-chloro-2-hydroxybenzonitrile.
What is the SMILES notation for 6-acetyl-3-chloro-2-hydroxybenzonitrile?
The canonical SMILES for 6-acetyl-3-chloro-2-hydroxybenzonitrile is CC(=O)c1ccc(Cl)c(O)c1C#N.
What is the InChIKey of 6-acetyl-3-chloro-2-hydroxybenzonitrile?
The InChIKey is GKNABURKNSDTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c1-5(12)6-2-3-8(10)9(13)7(6)4-11/h2-3,13H,1H3.
What are the key properties of 6-acetyl-3-chloro-2-hydroxybenzonitrile?
6-acetyl-3-chloro-2-hydroxybenzonitrile has a molecular weight of 195.60 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-chloro-2-hydroxybenzonitrile is sourced from PubChem (CID 171008954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).