3-ethyl-6-methyl-2,4-dinitroaniline

C9H11N3O4 — CID 12051205

IUPAC3-ethyl-6-methyl-2,4-dinitroaniline
SMILESCCc1c([N+](=O)[O-])cc(C)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-3-6-7(11(13)14)4-5(2)8(10)9(6)12(15)16/h4H,3,10H2,1-2H3
InChIKeyXSTSTNAMVQTYSE-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.96
Rot. Bonds3

About 3-ethyl-6-methyl-2,4-dinitroaniline

3-ethyl-6-methyl-2,4-dinitroaniline (PubChem CID 12051205) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-ethyl-6-methyl-2,4-dinitroaniline.

Molecular Properties

Compound Name3-ethyl-6-methyl-2,4-dinitroaniline
PubChem CID12051205
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name3-ethyl-6-methyl-2,4-dinitroaniline
SMILESCCc1c([N+](=O)[O-])cc(C)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-3-6-7(11(13)14)4-5(2)8(10)9(6)12(15)16/h4H,3,10H2,1-2H3
InChIKeyXSTSTNAMVQTYSE-UHFFFAOYSA-N
XLogP1.96
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.96
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

4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
3,4-diethyl-6-methylbenzene-1,2-diamine
CID 3018588
N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline
CID 159180580
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
3-bromo-2,4-dimethyl-6-nitroaniline
CID 5197660
4-methyl-3,5-dinitroaniline
CID 29574
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683
4-butyl-3,5-dinitrophenol
CID 101292294
5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine
CID 147431083
4,5-dinitrobenzene-1,3-diamine
CID 22168448
3-bromo-6-methyl-2-nitroaniline
CID 84726344

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-2,4-dinitroaniline?
The IUPAC name of 3-ethyl-6-methyl-2,4-dinitroaniline (CID 12051205) is 3-ethyl-6-methyl-2,4-dinitroaniline.
What is the SMILES notation for 3-ethyl-6-methyl-2,4-dinitroaniline?
The canonical SMILES for 3-ethyl-6-methyl-2,4-dinitroaniline is CCc1c([N+](=O)[O-])cc(C)c(N)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-6-methyl-2,4-dinitroaniline?
The InChIKey is XSTSTNAMVQTYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-3-6-7(11(13)14)4-5(2)8(10)9(6)12(15)16/h4H,3,10H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-2,4-dinitroaniline?
3-ethyl-6-methyl-2,4-dinitroaniline has a molecular weight of 225.20 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-2,4-dinitroaniline is sourced from PubChem (CID 12051205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).