N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline

C15H15N3O7 — CID 9279315

IUPACN-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
SMILESCOc1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C15H15N3O7/c1-23-13-6-9(7-14(24-2)15(13)25-3)16-11-5-4-10(17(19)20)8-12(11)18(21)22/h4-8,16H,1-3H3
InChIKeyCNFDFCXKCKKTBI-UHFFFAOYSA-N
MW349.30 g/mol
LogP3.27
Rot. Bonds7

About N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline

N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline (PubChem CID 9279315) has the molecular formula C15H15N3O7 and a molecular weight of 349.30 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
PubChem CID9279315
Molecular FormulaC15H15N3O7
Molecular Weight349.30 g/mol
Exact Mass349.09
IUPAC NameN-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
SMILESCOc1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C15H15N3O7/c1-23-13-6-9(7-14(24-2)15(13)25-3)16-11-5-4-10(17(19)20)8-12(11)18(21)22/h4-8,16H,1-3H3
InChIKeyCNFDFCXKCKKTBI-UHFFFAOYSA-N
XLogP3.27
TPSA126.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol
CID 134108811
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
4-(4-amino-3-methoxyanilino)-3-nitrobenzenesulfonic acid
CID 23314267
2-(2,4-dinitroanilino)-4-methoxyphenol
CID 86702715
4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
CID 82860136
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
1-[4-(2,4-dinitroanilino)phenyl]ethanol
CID 141052609
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline?
The IUPAC name of N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline (CID 9279315) is N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline.
What is the SMILES notation for N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline?
The canonical SMILES for N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline is COc1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline?
The InChIKey is CNFDFCXKCKKTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7/c1-23-13-6-9(7-14(24-2)15(13)25-3)16-11-5-4-10(17(19)20)8-12(11)18(21)22/h4-8,16H,1-3H3.
What are the key properties of N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline?
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline has a molecular weight of 349.30 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline is sourced from PubChem (CID 9279315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).