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

C15H12N2O4 — CID 81273441

IUPAC4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1Oc1ccc(C#N)c(C)c1
InChIInChI=1S/C15H12N2O4/c1-10-7-13(5-3-11(10)9-16)21-15-8-12(17(18)19)4-6-14(15)20-2/h3-8H,1-2H3
InChIKeyDVLIIJLMMPCNBH-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.58
Rot. Bonds4

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

4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile (PubChem CID 81273441) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
PubChem CID81273441
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1Oc1ccc(C#N)c(C)c1
InChIInChI=1S/C15H12N2O4/c1-10-7-13(5-3-11(10)9-16)21-15-8-12(17(18)19)4-6-14(15)20-2/h3-8H,1-2H3
InChIKeyDVLIIJLMMPCNBH-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'}

Analyze 4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
2-(3-methoxy-5-methylphenoxy)-5-nitrobenzonitrile
CID 143108304
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
2-(3,4-dimethylphenoxy)-5-nitroaniline
CID 62507482
1-[4-(2-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032053
3-bromo-4-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 82785694
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 114881636

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile?
The IUPAC name of 4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile (CID 81273441) is 4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile?
The canonical SMILES for 4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile is COc1ccc([N+](=O)[O-])cc1Oc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile?
The InChIKey is DVLIIJLMMPCNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10-7-13(5-3-11(10)9-16)21-15-8-12(17(18)19)4-6-14(15)20-2/h3-8H,1-2H3.
What are the key properties of 4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile?
4-(2-methoxy-5-nitrophenoxy)-2-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 4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile is sourced from PubChem (CID 81273441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).