2-(2,4-dinitroanilino)-4-methoxyphenol

C13H11N3O6 — CID 86702715

IUPAC2-(2,4-dinitroanilino)-4-methoxyphenol
SMILESCOc1ccc(O)c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O6/c1-22-9-3-5-13(17)11(7-9)14-10-4-2-8(15(18)19)6-12(10)16(20)21/h2-7,14,17H,1H3
InChIKeyZHZHGJQSJGPGQY-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.96
Rot. Bonds5

About 2-(2,4-dinitroanilino)-4-methoxyphenol

2-(2,4-dinitroanilino)-4-methoxyphenol (PubChem CID 86702715) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)-4-methoxyphenol.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)-4-methoxyphenol
PubChem CID86702715
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name2-(2,4-dinitroanilino)-4-methoxyphenol
SMILESCOc1ccc(O)c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O6/c1-22-9-3-5-13(17)11(7-9)14-10-4-2-8(15(18)19)6-12(10)16(20)21/h2-7,14,17H,1H3
InChIKeyZHZHGJQSJGPGQY-UHFFFAOYSA-N
XLogP2.96
TPSA127.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,4-dinitroanilino)-4-methoxyphenol 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

4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
4-bromo-2-(2,4-dinitroanilino)phenol
CID 86702719
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methoxyphenol
CID 4227419
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline
CID 4610766
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
2,4-dinitrophenol;4-methoxy-1-oxidopyridin-1-ium
CID 139064927
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)-4-methoxyphenol?
The IUPAC name of 2-(2,4-dinitroanilino)-4-methoxyphenol (CID 86702715) is 2-(2,4-dinitroanilino)-4-methoxyphenol.
What is the SMILES notation for 2-(2,4-dinitroanilino)-4-methoxyphenol?
The canonical SMILES for 2-(2,4-dinitroanilino)-4-methoxyphenol is COc1ccc(O)c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dinitroanilino)-4-methoxyphenol?
The InChIKey is ZHZHGJQSJGPGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c1-22-9-3-5-13(17)11(7-9)14-10-4-2-8(15(18)19)6-12(10)16(20)21/h2-7,14,17H,1H3.
What are the key properties of 2-(2,4-dinitroanilino)-4-methoxyphenol?
2-(2,4-dinitroanilino)-4-methoxyphenol has a molecular weight of 305.25 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroanilino)-4-methoxyphenol is sourced from PubChem (CID 86702715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).