4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile

C16H9N3O4 — CID 962092

IUPAC4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
SMILESCC(=O)c1ccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H9N3O4/c1-10(20)11-2-4-14(5-3-11)23-16-7-13(9-18)12(8-17)6-15(16)19(21)22/h2-7H,1H3
InChIKeyMJNJSLRQMRIVGD-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.33
Rot. Bonds4

About 4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile

4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 962092) has the molecular formula C16H9N3O4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID962092
Molecular FormulaC16H9N3O4
Molecular Weight307.27 g/mol
Exact Mass307.06
IUPAC Name4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
SMILESCC(=O)c1ccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H9N3O4/c1-10(20)11-2-4-14(5-3-11)23-16-7-13(9-18)12(8-17)6-15(16)19(21)22/h2-7H,1H3
InChIKeyMJNJSLRQMRIVGD-UHFFFAOYSA-N
XLogP3.33
TPSA117.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile
CID 9108631
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991778
1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
CID 9112145
2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile
CID 2806212
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile
CID 83118833
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
2-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile (CID 962092) is 4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile is CC(=O)c1ccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is MJNJSLRQMRIVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O4/c1-10(20)11-2-4-14(5-3-11)23-16-7-13(9-18)12(8-17)6-15(16)19(21)22/h2-7H,1H3.
What are the key properties of 4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile?
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 307.27 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 962092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).