3-acetyl-5-hydroxy-2-methoxybenzonitrile

C10H9NO3 — CID 171020326

IUPAC3-acetyl-5-hydroxy-2-methoxybenzonitrile
SMILESCOc1c(C#N)cc(O)cc1C(C)=O
InChIInChI=1S/C10H9NO3/c1-6(12)9-4-8(13)3-7(5-11)10(9)14-2/h3-4,13H,1-2H3
InChIKeyATMJMRBYSTVICZ-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.48
Rot. Bonds2

About 3-acetyl-5-hydroxy-2-methoxybenzonitrile

3-acetyl-5-hydroxy-2-methoxybenzonitrile (PubChem CID 171020326) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-acetyl-5-hydroxy-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-hydroxy-2-methoxybenzonitrile
PubChem CID171020326
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-acetyl-5-hydroxy-2-methoxybenzonitrile
SMILESCOc1c(C#N)cc(O)cc1C(C)=O
InChIInChI=1S/C10H9NO3/c1-6(12)9-4-8(13)3-7(5-11)10(9)14-2/h3-4,13H,1-2H3
InChIKeyATMJMRBYSTVICZ-UHFFFAOYSA-N
XLogP1.48
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-2-methoxy-5-methylbenzoyl chloride
CID 171026795
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
3-acetyl-5-bromo-4-methoxybenzonitrile
CID 171005505
methyl 3-cyano-5-hydroxy-2-sulfanylbenzoate
CID 130838370
methyl 3-cyano-5-fluoro-2-methoxybenzoate
CID 134647232
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031266
4-acetyl-2-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031263
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-hydroxy-2-methoxybenzonitrile?
The IUPAC name of 3-acetyl-5-hydroxy-2-methoxybenzonitrile (CID 171020326) is 3-acetyl-5-hydroxy-2-methoxybenzonitrile.
What is the SMILES notation for 3-acetyl-5-hydroxy-2-methoxybenzonitrile?
The canonical SMILES for 3-acetyl-5-hydroxy-2-methoxybenzonitrile is COc1c(C#N)cc(O)cc1C(C)=O.
What is the InChIKey of 3-acetyl-5-hydroxy-2-methoxybenzonitrile?
The InChIKey is ATMJMRBYSTVICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6(12)9-4-8(13)3-7(5-11)10(9)14-2/h3-4,13H,1-2H3.
What are the key properties of 3-acetyl-5-hydroxy-2-methoxybenzonitrile?
3-acetyl-5-hydroxy-2-methoxybenzonitrile has a molecular weight of 191.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-hydroxy-2-methoxybenzonitrile is sourced from PubChem (CID 171020326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).