4-methyl-3,5-dinitroaniline

C7H7N3O4 — CID 29574

IUPAC4-methyl-3,5-dinitroaniline
SMILESCc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3
InChIKeyKQRJATLINVYHEZ-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.39
Rot. Bonds2

About 4-methyl-3,5-dinitroaniline

4-methyl-3,5-dinitroaniline (PubChem CID 29574) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is 4-methyl-3,5-dinitroaniline.

Molecular Properties

Compound Name4-methyl-3,5-dinitroaniline
PubChem CID29574
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Name4-methyl-3,5-dinitroaniline
SMILESCc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3
InChIKeyKQRJATLINVYHEZ-UHFFFAOYSA-N
XLogP1.39
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3,5-trinitrobenzene
CID 87172748
methyl 2-(5-amino-2-methyl-3-nitrophenyl)acetate
CID 171030734
4,5-dinitrobenzene-1,3-diamine
CID 22168448
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
3,4-dichloro-5-nitroaniline
CID 121228417
bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene
CID 139144886
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
4,5-dinitro-9H-fluorene-2,7-diamine
CID 87178850
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
4-methyl-3,5-dinitrobenzenesulfinic acid;yttrium
CID 58860099
CID 131880892
CID 131880892
3-bromo-2,4-dimethyl-6-nitroaniline
CID 5197660

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dinitroaniline?
The IUPAC name of 4-methyl-3,5-dinitroaniline (CID 29574) is 4-methyl-3,5-dinitroaniline.
What is the SMILES notation for 4-methyl-3,5-dinitroaniline?
The canonical SMILES for 4-methyl-3,5-dinitroaniline is Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitroaniline?
The InChIKey is KQRJATLINVYHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3.
What are the key properties of 4-methyl-3,5-dinitroaniline?
4-methyl-3,5-dinitroaniline has a molecular weight of 197.15 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitroaniline is sourced from PubChem (CID 29574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).