6-acetyl-2-amino-3-nitrobenzonitrile

C9H7N3O3 — CID 171014059

IUPAC6-acetyl-2-amino-3-nitrobenzonitrile
SMILESCC(=O)c1ccc([N+](=O)[O-])c(N)c1C#N
InChIInChI=1S/C9H7N3O3/c1-5(13)6-2-3-8(12(14)15)9(11)7(6)4-10/h2-3H,11H2,1H3
InChIKeyRXFSULSMCIRQAC-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.25
Rot. Bonds2

About 6-acetyl-2-amino-3-nitrobenzonitrile

6-acetyl-2-amino-3-nitrobenzonitrile (PubChem CID 171014059) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 6-acetyl-2-amino-3-nitrobenzonitrile.

Molecular Properties

Compound Name6-acetyl-2-amino-3-nitrobenzonitrile
PubChem CID171014059
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name6-acetyl-2-amino-3-nitrobenzonitrile
SMILESCC(=O)c1ccc([N+](=O)[O-])c(N)c1C#N
InChIInChI=1S/C9H7N3O3/c1-5(13)6-2-3-8(12(14)15)9(11)7(6)4-10/h2-3H,11H2,1H3
InChIKeyRXFSULSMCIRQAC-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

1-(3-amino-2-iodo-4-nitrophenyl)ethanone
CID 171027277
1-(3-amino-2-methoxy-4-nitrophenyl)ethanone
CID 171023183
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565
1-[3-amino-2-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996813
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
3-acetyl-6-iodo-2-nitrobenzonitrile
CID 131305969
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
1-(2,6-diamino-3-nitrophenyl)ethanone
CID 163623643
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-amino-3-nitrobenzonitrile?
The IUPAC name of 6-acetyl-2-amino-3-nitrobenzonitrile (CID 171014059) is 6-acetyl-2-amino-3-nitrobenzonitrile.
What is the SMILES notation for 6-acetyl-2-amino-3-nitrobenzonitrile?
The canonical SMILES for 6-acetyl-2-amino-3-nitrobenzonitrile is CC(=O)c1ccc([N+](=O)[O-])c(N)c1C#N.
What is the InChIKey of 6-acetyl-2-amino-3-nitrobenzonitrile?
The InChIKey is RXFSULSMCIRQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-5(13)6-2-3-8(12(14)15)9(11)7(6)4-10/h2-3H,11H2,1H3.
What are the key properties of 6-acetyl-2-amino-3-nitrobenzonitrile?
6-acetyl-2-amino-3-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 6-acetyl-2-amino-3-nitrobenzonitrile is sourced from PubChem (CID 171014059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).