4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile

C16H9N3O4 — CID 4606659

IUPAC4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
SMILESCC(=O)c1cccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H9N3O4/c1-10(20)11-3-2-4-14(5-11)23-16-7-13(9-18)12(8-17)6-15(16)19(21)22/h2-7H,1H3
InChIKeyUXUVPGKWOUSQDD-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.33
Rot. Bonds4

About 4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile

4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 4606659) has the molecular formula C16H9N3O4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID4606659
Molecular FormulaC16H9N3O4
Molecular Weight307.27 g/mol
Exact Mass307.06
IUPAC Name4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
SMILESCC(=O)c1cccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H9N3O4/c1-10(20)11-3-2-4-14(5-11)23-16-7-13(9-18)12(8-17)6-15(16)19(21)22/h2-7H,1H3
InChIKeyUXUVPGKWOUSQDD-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-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
CID 9112145
1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
3-(4-acetyl-2-nitrophenoxy)-N-benzylbenzamide
CID 9112726
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile
CID 9108631
(4,5-dicyano-2-nitrophenyl) benzoate
CID 13007070
4-(3-acetylphenoxy)-3-fluorobenzonitrile
CID 107665227
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile (CID 4606659) is 4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile is CC(=O)c1cccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is UXUVPGKWOUSQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O4/c1-10(20)11-3-2-4-14(5-11)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-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile?
4-(3-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-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 4606659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).