3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline

C14H14N4O4 — CID 88767483

IUPAC3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline
SMILESCOc1cc(/N=N/c2ccccc2)c(OC)c([N+](=O)[O-])c1N
InChIInChI=1S/C14H14N4O4/c1-21-11-8-10(17-16-9-6-4-3-5-7-9)14(22-2)13(12(11)15)18(19)20/h3-8H,15H2,1-2H3/b17-16+
InChIKeyLEXAOFLVXGZRRX-WUKNDPDISA-N
MW302.29 g/mol
LogP3.61
Rot. Bonds5

About 3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline

3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline (PubChem CID 88767483) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline.

Molecular Properties

Compound Name3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline
PubChem CID88767483
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline
SMILESCOc1cc(/N=N/c2ccccc2)c(OC)c([N+](=O)[O-])c1N
InChIInChI=1S/C14H14N4O4/c1-21-11-8-10(17-16-9-6-4-3-5-7-9)14(22-2)13(12(11)15)18(19)20/h3-8H,15H2,1-2H3/b17-16+
InChIKeyLEXAOFLVXGZRRX-WUKNDPDISA-N
XLogP3.61
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline?
The IUPAC name of 3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline (CID 88767483) is 3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline.
What is the SMILES notation for 3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline?
The canonical SMILES for 3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline is COc1cc(/N=N/c2ccccc2)c(OC)c([N+](=O)[O-])c1N.
What is the InChIKey of 3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline?
The InChIKey is LEXAOFLVXGZRRX-WUKNDPDISA-N. The full InChI is InChI=1S/C14H14N4O4/c1-21-11-8-10(17-16-9-6-4-3-5-7-9)14(22-2)13(12(11)15)18(19)20/h3-8H,15H2,1-2H3/b17-16+.
What are the key properties of 3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline?
3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline has a molecular weight of 302.29 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxy-2-nitro-4-phenyldiazenylaniline is sourced from PubChem (CID 88767483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).