4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile

C15H9N3O3 — CID 81273442

IUPAC4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
SMILESCc1cc(Oc2ccc(C#N)cc2[N+](=O)[O-])ccc1C#N
InChIInChI=1S/C15H9N3O3/c1-10-6-13(4-3-12(10)9-17)21-15-5-2-11(8-16)7-14(15)18(19)20/h2-7H,1H3
InChIKeyAPXHMGIYRHTWGG-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.44
Rot. Bonds3

About 4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile

4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile (PubChem CID 81273442) has the molecular formula C15H9N3O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
PubChem CID81273442
Molecular FormulaC15H9N3O3
Molecular Weight279.26 g/mol
Exact Mass279.06
IUPAC Name4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
SMILESCc1cc(Oc2ccc(C#N)cc2[N+](=O)[O-])ccc1C#N
InChIInChI=1S/C15H9N3O3/c1-10-6-13(4-3-12(10)9-17)21-15-5-2-11(8-16)7-14(15)18(19)20/h2-7H,1H3
InChIKeyAPXHMGIYRHTWGG-UHFFFAOYSA-N
XLogP3.44
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
2-(4-cyano-2-nitrophenoxy)-3-methylbenzonitrile
CID 107107540
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
CID 81273441
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile (CID 81273442) is 4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile is Cc1cc(Oc2ccc(C#N)cc2[N+](=O)[O-])ccc1C#N.
What is the InChIKey of 4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile?
The InChIKey is APXHMGIYRHTWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3/c1-10-6-13(4-3-12(10)9-17)21-15-5-2-11(8-16)7-14(15)18(19)20/h2-7H,1H3.
What are the key properties of 4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile?
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile has a molecular weight of 279.26 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 81273442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).