2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile

C15H12N2O4 — CID 107928276

IUPAC2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
SMILESCOc1ccc(Oc2ccc(C)cc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O4/c1-10-3-5-14(11(7-10)9-16)21-12-4-6-15(20-2)13(8-12)17(18)19/h3-8H,1-2H3
InChIKeyCDENXMVQJLIVAQ-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.58
Rot. Bonds4

About 2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile

2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile (PubChem CID 107928276) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
PubChem CID107928276
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
SMILESCOc1ccc(Oc2ccc(C)cc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O4/c1-10-3-5-14(11(7-10)9-16)21-12-4-6-15(20-2)13(8-12)17(18)19/h3-8H,1-2H3
InChIKeyCDENXMVQJLIVAQ-UHFFFAOYSA-N
XLogP3.58
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.58
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

5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
4-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201670
3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 103201652
2-(4-ethyl-2-nitrophenoxy)-5-methylbenzonitrile
CID 107928213
3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201672
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
CID 81273441
3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile
CID 103201676
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
CID 107928265
5-methyl-2-(3-methylphenoxy)benzonitrile
CID 107928086

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile?
The IUPAC name of 2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile (CID 107928276) is 2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile.
What is the SMILES notation for 2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile?
The canonical SMILES for 2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile is COc1ccc(Oc2ccc(C)cc2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile?
The InChIKey is CDENXMVQJLIVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10-3-5-14(11(7-10)9-16)21-12-4-6-15(20-2)13(8-12)17(18)19/h3-8H,1-2H3.
What are the key properties of 2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile?
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile has a molecular weight of 284.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile is sourced from PubChem (CID 107928276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).