N-(2-methoxyphenyl)-2,4-dinitroaniline

C13H11N3O5 — CID 625801

IUPACN-(2-methoxyphenyl)-2,4-dinitroaniline
SMILESCOc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-21-13-5-3-2-4-11(13)14-10-7-6-9(15(17)18)8-12(10)16(19)20/h2-8,14H,1H3
InChIKeyMSTPRMHOPCALQB-UHFFFAOYSA-N
MW289.25 g/mol
LogP3.26
Rot. Bonds5

About N-(2-methoxyphenyl)-2,4-dinitroaniline

N-(2-methoxyphenyl)-2,4-dinitroaniline (PubChem CID 625801) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2,4-dinitroaniline
PubChem CID625801
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC NameN-(2-methoxyphenyl)-2,4-dinitroaniline
SMILESCOc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O5/c1-21-13-5-3-2-4-11(13)14-10-7-6-9(15(17)18)8-12(10)16(19)20/h2-8,14H,1H3
InChIKeyMSTPRMHOPCALQB-UHFFFAOYSA-N
XLogP3.26
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-methoxyphenyl)-2,4-dinitroaniline 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 N-(2-methoxyphenyl)-2,4-dinitroaniline?
The IUPAC name of N-(2-methoxyphenyl)-2,4-dinitroaniline (CID 625801) is N-(2-methoxyphenyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(2-methoxyphenyl)-2,4-dinitroaniline?
The canonical SMILES for N-(2-methoxyphenyl)-2,4-dinitroaniline is COc1ccccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyphenyl)-2,4-dinitroaniline?
The InChIKey is MSTPRMHOPCALQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-21-13-5-3-2-4-11(13)14-10-7-6-9(15(17)18)8-12(10)16(19)20/h2-8,14H,1H3.
What are the key properties of N-(2-methoxyphenyl)-2,4-dinitroaniline?
N-(2-methoxyphenyl)-2,4-dinitroaniline has a molecular weight of 289.25 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2,4-dinitroaniline is sourced from PubChem (CID 625801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).