1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene

C14H13NO4 — CID 824911

IUPAC1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene
SMILESCOc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13NO4/c1-18-13-6-8-14(9-7-13)19-10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3
InChIKeyXGVAEAVGTOZSNS-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.18
Rot. Bonds5

About 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene

1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene (PubChem CID 824911) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene
PubChem CID824911
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene
SMILESCOc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13NO4/c1-18-13-6-8-14(9-7-13)19-10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3
InChIKeyXGVAEAVGTOZSNS-UHFFFAOYSA-N
XLogP3.18
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene?
The IUPAC name of 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene (CID 824911) is 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene is COc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene?
The InChIKey is XGVAEAVGTOZSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-13-6-8-14(9-7-13)19-10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3.
What are the key properties of 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene?
1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene has a molecular weight of 259.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenoxy)methyl]-4-nitrobenzene is sourced from PubChem (CID 824911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).