4-acetyl-3-amino-2-hydroxybenzonitrile

C9H8N2O2 — CID 171012109

IUPAC4-acetyl-3-amino-2-hydroxybenzonitrile
SMILESCC(=O)c1ccc(C#N)c(O)c1N
InChIInChI=1S/C9H8N2O2/c1-5(12)7-3-2-6(4-10)9(13)8(7)11/h2-3,13H,11H2,1H3
InChIKeyGYXXRRLDIIZWGU-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.05
Rot. Bonds1

About 4-acetyl-3-amino-2-hydroxybenzonitrile

4-acetyl-3-amino-2-hydroxybenzonitrile (PubChem CID 171012109) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-acetyl-3-amino-2-hydroxybenzonitrile.

Molecular Properties

Compound Name4-acetyl-3-amino-2-hydroxybenzonitrile
PubChem CID171012109
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name4-acetyl-3-amino-2-hydroxybenzonitrile
SMILESCC(=O)c1ccc(C#N)c(O)c1N
InChIInChI=1S/C9H8N2O2/c1-5(12)7-3-2-6(4-10)9(13)8(7)11/h2-3,13H,11H2,1H3
InChIKeyGYXXRRLDIIZWGU-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'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-aminobenzonitrile
CID 45086189
4-acetyl-2-amino-3-fluorobenzonitrile
CID 171010535
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
3-acetyl-2-hydroxy-4-methylbenzonitrile
CID 171020901
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
5-acetyl-2-amino-4-hydroxybenzonitrile
CID 2786704
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
4-acetyl-3-bromo-2-iodobenzonitrile
CID 171005017
4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
4-cyano-3-hydroxy-2-sulfanylbenzoic acid
CID 118827920
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-amino-2-hydroxybenzonitrile?
The IUPAC name of 4-acetyl-3-amino-2-hydroxybenzonitrile (CID 171012109) is 4-acetyl-3-amino-2-hydroxybenzonitrile.
What is the SMILES notation for 4-acetyl-3-amino-2-hydroxybenzonitrile?
The canonical SMILES for 4-acetyl-3-amino-2-hydroxybenzonitrile is CC(=O)c1ccc(C#N)c(O)c1N.
What is the InChIKey of 4-acetyl-3-amino-2-hydroxybenzonitrile?
The InChIKey is GYXXRRLDIIZWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-5(12)7-3-2-6(4-10)9(13)8(7)11/h2-3,13H,11H2,1H3.
What are the key properties of 4-acetyl-3-amino-2-hydroxybenzonitrile?
4-acetyl-3-amino-2-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 4-acetyl-3-amino-2-hydroxybenzonitrile is sourced from PubChem (CID 171012109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).