4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline

C14H13N3O4 — CID 170118098

IUPAC4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c1-9-4-6-12(16(18)19)8-13(9)15-11-5-3-10(2)14(7-11)17(20)21/h3-8,15H,1-2H3
InChIKeyAKDUAMCISQCNRN-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.86
Rot. Bonds4

About 4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline

4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline (PubChem CID 170118098) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
PubChem CID170118098
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c1-9-4-6-12(16(18)19)8-13(9)15-11-5-3-10(2)14(7-11)17(20)21/h3-8,15H,1-2H3
InChIKeyAKDUAMCISQCNRN-UHFFFAOYSA-N
XLogP3.86
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
CID 62492719
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
CID 63089030
1-methyl-N-(4-methyl-3-nitrophenyl)pyrazol-3-amine
CID 79779512
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
5-chloro-2-(4-methyl-3-nitroanilino)benzamide
CID 141087466
2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline?
The IUPAC name of 4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline (CID 170118098) is 4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline.
What is the SMILES notation for 4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline?
The canonical SMILES for 4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline is Cc1ccc([N+](=O)[O-])cc1Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline?
The InChIKey is AKDUAMCISQCNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9-4-6-12(16(18)19)8-13(9)15-11-5-3-10(2)14(7-11)17(20)21/h3-8,15H,1-2H3.
What are the key properties of 4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline?
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline has a molecular weight of 287.28 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline is sourced from PubChem (CID 170118098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).