3-acetyl-5-amino-2-nitrobenzonitrile

C9H7N3O3 — CID 171014060

IUPAC3-acetyl-5-amino-2-nitrobenzonitrile
SMILESCC(=O)c1cc(N)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3/c1-5(13)8-3-7(11)2-6(4-10)9(8)12(14)15/h2-3H,11H2,1H3
InChIKeyVBRCHMVTQKJDMH-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.25
Rot. Bonds2

About 3-acetyl-5-amino-2-nitrobenzonitrile

3-acetyl-5-amino-2-nitrobenzonitrile (PubChem CID 171014060) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3-acetyl-5-amino-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-amino-2-nitrobenzonitrile
PubChem CID171014060
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name3-acetyl-5-amino-2-nitrobenzonitrile
SMILESCC(=O)c1cc(N)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3/c1-5(13)8-3-7(11)2-6(4-10)9(8)12(14)15/h2-3H,11H2,1H3
InChIKeyVBRCHMVTQKJDMH-UHFFFAOYSA-N
XLogP1.25
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-5-amino-2-iodobenzonitrile
CID 171025472
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
5-acetyl-3-iodo-2-nitrobenzonitrile
CID 131308132
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
CID 171023178
2-acetyl-5-amino-3-chlorobenzonitrile
CID 171018416

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-amino-2-nitrobenzonitrile?
The IUPAC name of 3-acetyl-5-amino-2-nitrobenzonitrile (CID 171014060) is 3-acetyl-5-amino-2-nitrobenzonitrile.
What is the SMILES notation for 3-acetyl-5-amino-2-nitrobenzonitrile?
The canonical SMILES for 3-acetyl-5-amino-2-nitrobenzonitrile is CC(=O)c1cc(N)cc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-acetyl-5-amino-2-nitrobenzonitrile?
The InChIKey is VBRCHMVTQKJDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-5(13)8-3-7(11)2-6(4-10)9(8)12(14)15/h2-3H,11H2,1H3.
What are the key properties of 3-acetyl-5-amino-2-nitrobenzonitrile?
3-acetyl-5-amino-2-nitrobenzonitrile has a molecular weight of 205.17 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-amino-2-nitrobenzonitrile is sourced from PubChem (CID 171014060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).