5-acetyl-2-amino-4-hydroxybenzonitrile

C9H8N2O2 — CID 2786704

IUPAC5-acetyl-2-amino-4-hydroxybenzonitrile
SMILESCC(=O)c1cc(C#N)c(N)cc1O
InChIInChI=1S/C9H8N2O2/c1-5(12)7-2-6(4-10)8(11)3-9(7)13/h2-3,13H,11H2,1H3
InChIKeyVAXODCHUNJTZSO-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.05
Rot. Bonds1

About 5-acetyl-2-amino-4-hydroxybenzonitrile

5-acetyl-2-amino-4-hydroxybenzonitrile (PubChem CID 2786704) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 5-acetyl-2-amino-4-hydroxybenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-amino-4-hydroxybenzonitrile
PubChem CID2786704
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name5-acetyl-2-amino-4-hydroxybenzonitrile
SMILESCC(=O)c1cc(C#N)c(N)cc1O
InChIInChI=1S/C9H8N2O2/c1-5(12)7-2-6(4-10)8(11)3-9(7)13/h2-3,13H,11H2,1H3
InChIKeyVAXODCHUNJTZSO-UHFFFAOYSA-N
XLogP1.05
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-butanoyl-4-hydroxybenzonitrile
CID 14175572
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
1-(4-amino-2-hydroxy-5-methoxyphenyl)ethanone
CID 131302310
5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259
2-acetyl-5-amino-4-bromobenzonitrile
CID 171011745
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
2-amino-5-hydroxy-4-methylbenzonitrile;ethane
CID 143940980
1-(2-amino-5-fluoro-4-hydroxyphenyl)ethanone
CID 131333607
4-acetyl-3-amino-2-hydroxybenzonitrile
CID 171012109
2-acetyl-4-bromo-5-hydroxybenzonitrile
CID 171003376

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-amino-4-hydroxybenzonitrile?
The IUPAC name of 5-acetyl-2-amino-4-hydroxybenzonitrile (CID 2786704) is 5-acetyl-2-amino-4-hydroxybenzonitrile.
What is the SMILES notation for 5-acetyl-2-amino-4-hydroxybenzonitrile?
The canonical SMILES for 5-acetyl-2-amino-4-hydroxybenzonitrile is CC(=O)c1cc(C#N)c(N)cc1O.
What is the InChIKey of 5-acetyl-2-amino-4-hydroxybenzonitrile?
The InChIKey is VAXODCHUNJTZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-5(12)7-2-6(4-10)8(11)3-9(7)13/h2-3,13H,11H2,1H3.
What are the key properties of 5-acetyl-2-amino-4-hydroxybenzonitrile?
5-acetyl-2-amino-4-hydroxybenzonitrile has a molecular weight of 176.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-amino-4-hydroxybenzonitrile is sourced from PubChem (CID 2786704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).