4-acetyl-2-amino-5-nitrobenzonitrile

C9H7N3O3 — CID 171014111

IUPAC4-acetyl-2-amino-5-nitrobenzonitrile
SMILESCC(=O)c1cc(N)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3/c1-5(13)7-3-8(11)6(4-10)2-9(7)12(14)15/h2-3H,11H2,1H3
InChIKeySUVPTHHTGCBIDI-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.25
Rot. Bonds2

About 4-acetyl-2-amino-5-nitrobenzonitrile

4-acetyl-2-amino-5-nitrobenzonitrile (PubChem CID 171014111) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 4-acetyl-2-amino-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-amino-5-nitrobenzonitrile
PubChem CID171014111
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name4-acetyl-2-amino-5-nitrobenzonitrile
SMILESCC(=O)c1cc(N)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3/c1-5(13)7-3-8(11)6(4-10)2-9(7)12(14)15/h2-3H,11H2,1H3
InChIKeySUVPTHHTGCBIDI-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

5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
2-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585
5-acetyl-2-amino-4-hydroxybenzonitrile
CID 2786704
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-(2-amino-4-hydroxy-5-nitrophenyl)ethanone
CID 131568255

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-amino-5-nitrobenzonitrile?
The IUPAC name of 4-acetyl-2-amino-5-nitrobenzonitrile (CID 171014111) is 4-acetyl-2-amino-5-nitrobenzonitrile.
What is the SMILES notation for 4-acetyl-2-amino-5-nitrobenzonitrile?
The canonical SMILES for 4-acetyl-2-amino-5-nitrobenzonitrile is CC(=O)c1cc(N)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-acetyl-2-amino-5-nitrobenzonitrile?
The InChIKey is SUVPTHHTGCBIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-5(13)7-3-8(11)6(4-10)2-9(7)12(14)15/h2-3H,11H2,1H3.
What are the key properties of 4-acetyl-2-amino-5-nitrobenzonitrile?
4-acetyl-2-amino-5-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 4-acetyl-2-amino-5-nitrobenzonitrile is sourced from PubChem (CID 171014111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).