4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile

C14H9N3O4 — CID 83118833

IUPAC4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile
SMILESCC(=O)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H9N3O4/c1-9(18)12-4-3-11(8-16-12)21-14-5-2-10(7-15)6-13(14)17(19)20/h2-6,8H,1H3
InChIKeyDOXDQIXNKLAZLT-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.86
Rot. Bonds4

About 4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile

4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile (PubChem CID 83118833) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile
PubChem CID83118833
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile
SMILESCC(=O)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C14H9N3O4/c1-9(18)12-4-3-11(8-16-12)21-14-5-2-10(7-15)6-13(14)17(19)20/h2-6,8H,1H3
InChIKeyDOXDQIXNKLAZLT-UHFFFAOYSA-N
XLogP2.86
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.86
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-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
CID 133330261
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 79081523
5-(2-nitrophenoxy)pyridine-2-carboxylic acid
CID 113321699
methyl 5-(2-nitrophenoxy)pyridine-2-carboxylate
CID 171322995

Frequently Asked Questions

What is the IUPAC name of 4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile (CID 83118833) is 4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile is CC(=O)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile?
The InChIKey is DOXDQIXNKLAZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c1-9(18)12-4-3-11(8-16-12)21-14-5-2-10(7-15)6-13(14)17(19)20/h2-6,8H,1H3.
What are the key properties of 4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile?
4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile has a molecular weight of 283.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile is sourced from PubChem (CID 83118833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).