2-acetyl-5-amino-3-iodobenzonitrile

C9H7IN2O — CID 171025353

IUPAC2-acetyl-5-amino-3-iodobenzonitrile
SMILESCC(=O)c1c(I)cc(N)cc1C#N
InChIInChI=1S/C9H7IN2O/c1-5(13)9-6(4-11)2-7(12)3-8(9)10/h2-3H,12H2,1H3
InChIKeyWGYFYXJMTIHYPS-UHFFFAOYSA-N
MW286.07 g/mol
LogP1.95
Rot. Bonds1

About 2-acetyl-5-amino-3-iodobenzonitrile

2-acetyl-5-amino-3-iodobenzonitrile (PubChem CID 171025353) has the molecular formula C9H7IN2O and a molecular weight of 286.07 g/mol. Its IUPAC name is 2-acetyl-5-amino-3-iodobenzonitrile.

Molecular Properties

Compound Name2-acetyl-5-amino-3-iodobenzonitrile
PubChem CID171025353
Molecular FormulaC9H7IN2O
Molecular Weight286.07 g/mol
Exact Mass285.96
IUPAC Name2-acetyl-5-amino-3-iodobenzonitrile
SMILESCC(=O)c1c(I)cc(N)cc1C#N
InChIInChI=1S/C9H7IN2O/c1-5(13)9-6(4-11)2-7(12)3-8(9)10/h2-3H,12H2,1H3
InChIKeyWGYFYXJMTIHYPS-UHFFFAOYSA-N
XLogP1.95
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.07
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-5-amino-3-chlorobenzonitrile
CID 171018416
3-acetyl-5-amino-2-iodobenzonitrile
CID 171025472
3-acetyl-2-bromo-4-iodobenzonitrile
CID 171004970
2-acetyl-5-bromo-3-fluorobenzonitrile
CID 171008894
5-amino-2-(2-bromoacetyl)-3-methylbenzonitrile
CID 171013248
2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
CID 170995869
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752
2-acetyl-3-hydroxy-4-iodobenzonitrile
CID 171020060
2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
CID 131327037
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
4-amino-2,6-diiodobenzoyl chloride
CID 88847643
2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-amino-3-iodobenzonitrile?
The IUPAC name of 2-acetyl-5-amino-3-iodobenzonitrile (CID 171025353) is 2-acetyl-5-amino-3-iodobenzonitrile.
What is the SMILES notation for 2-acetyl-5-amino-3-iodobenzonitrile?
The canonical SMILES for 2-acetyl-5-amino-3-iodobenzonitrile is CC(=O)c1c(I)cc(N)cc1C#N.
What is the InChIKey of 2-acetyl-5-amino-3-iodobenzonitrile?
The InChIKey is WGYFYXJMTIHYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN2O/c1-5(13)9-6(4-11)2-7(12)3-8(9)10/h2-3H,12H2,1H3.
What are the key properties of 2-acetyl-5-amino-3-iodobenzonitrile?
2-acetyl-5-amino-3-iodobenzonitrile has a molecular weight of 286.07 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-amino-3-iodobenzonitrile is sourced from PubChem (CID 171025353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).