3-acetyl-5-amino-2-iodobenzonitrile

C9H7IN2O — CID 171025472

IUPAC3-acetyl-5-amino-2-iodobenzonitrile
SMILESCC(=O)c1cc(N)cc(C#N)c1I
InChIInChI=1S/C9H7IN2O/c1-5(13)8-3-7(12)2-6(4-11)9(8)10/h2-3H,12H2,1H3
InChIKeyWDFAIBDAOPVXDC-UHFFFAOYSA-N
MW286.07 g/mol
LogP1.95
Rot. Bonds1

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

3-acetyl-5-amino-2-iodobenzonitrile (PubChem CID 171025472) has the molecular formula C9H7IN2O and a molecular weight of 286.07 g/mol. Its IUPAC name is 3-acetyl-5-amino-2-iodobenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-amino-2-iodobenzonitrile
PubChem CID171025472
Molecular FormulaC9H7IN2O
Molecular Weight286.07 g/mol
Exact Mass285.96
IUPAC Name3-acetyl-5-amino-2-iodobenzonitrile
SMILESCC(=O)c1cc(N)cc(C#N)c1I
InChIInChI=1S/C9H7IN2O/c1-5(13)8-3-7(12)2-6(4-11)9(8)10/h2-3H,12H2,1H3
InChIKeyWDFAIBDAOPVXDC-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-iodobenzonitrile
CID 171025353
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
2-acetyl-5-amino-3-chlorobenzonitrile
CID 171018416
2-acetyl-4-amino-6-fluorobenzonitrile
CID 171011168
5-acetyl-2-amino-4-hydroxybenzonitrile
CID 2786704
methyl 5-amino-2-bromo-3-cyanobenzoate
CID 170626203
3-cyano-5-fluoro-2-iodobenzamide
CID 171021829
2-acetyl-5-amino-4-bromobenzonitrile
CID 171011745
3-acetyl-5-chloro-4-iodobenzonitrile
CID 171009542
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
3-acetyl-2-bromo-5-iodobenzonitrile
CID 171004910
4-acetyl-3-bromo-2-iodobenzonitrile
CID 171005017

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-amino-2-iodobenzonitrile?
The IUPAC name of 3-acetyl-5-amino-2-iodobenzonitrile (CID 171025472) is 3-acetyl-5-amino-2-iodobenzonitrile.
What is the SMILES notation for 3-acetyl-5-amino-2-iodobenzonitrile?
The canonical SMILES for 3-acetyl-5-amino-2-iodobenzonitrile is CC(=O)c1cc(N)cc(C#N)c1I.
What is the InChIKey of 3-acetyl-5-amino-2-iodobenzonitrile?
The InChIKey is WDFAIBDAOPVXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN2O/c1-5(13)8-3-7(12)2-6(4-11)9(8)10/h2-3H,12H2,1H3.
What are the key properties of 3-acetyl-5-amino-2-iodobenzonitrile?
3-acetyl-5-amino-2-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 3-acetyl-5-amino-2-iodobenzonitrile is sourced from PubChem (CID 171025472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).