N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline

C14H12N4O8 — CID 4610766

IUPACN-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline
SMILESCOc1ccc(OC)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O8/c1-25-9-3-4-13(26-2)10(7-9)15-14-11(17(21)22)5-8(16(19)20)6-12(14)18(23)24/h3-7,15H,1-2H3
InChIKeyMXIKOOWWETVPGL-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.17
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline

N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline (PubChem CID 4610766) has the molecular formula C14H12N4O8 and a molecular weight of 364.27 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline
PubChem CID4610766
Molecular FormulaC14H12N4O8
Molecular Weight364.27 g/mol
Exact Mass364.07
IUPAC NameN-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline
SMILESCOc1ccc(OC)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N4O8/c1-25-9-3-4-13(26-2)10(7-9)15-14-11(17(21)22)5-8(16(19)20)6-12(14)18(23)24/h3-7,15H,1-2H3
InChIKeyMXIKOOWWETVPGL-UHFFFAOYSA-N
XLogP3.17
TPSA159.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline 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

N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
N-(2,5-dimethoxyphenyl)-5-nitropyridin-2-amine
CID 3750418
1-N,3-N-bis(2,5-dimethoxyphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 1116125
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
2-(2,4-dinitroanilino)-4-methoxyphenol
CID 86702715
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
CID 154881687
2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 4272021
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline (CID 4610766) is N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline is COc1ccc(OC)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline?
The InChIKey is MXIKOOWWETVPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O8/c1-25-9-3-4-13(26-2)10(7-9)15-14-11(17(21)22)5-8(16(19)20)6-12(14)18(23)24/h3-7,15H,1-2H3.
What are the key properties of N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline?
N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline has a molecular weight of 364.27 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2,4,6-trinitroaniline is sourced from PubChem (CID 4610766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).