2,4,6-trimethyl-3,5-dinitroaniline

C9H11N3O4 — CID 2306948

IUPAC2,4,6-trimethyl-3,5-dinitroaniline
SMILESCc1c(N)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-4-7(10)5(2)9(12(15)16)6(3)8(4)11(13)14/h10H2,1-3H3
InChIKeyASMQRJJKFPFKTB-UHFFFAOYSA-N
MW225.20 g/mol
LogP2.01
Rot. Bonds2

About 2,4,6-trimethyl-3,5-dinitroaniline

2,4,6-trimethyl-3,5-dinitroaniline (PubChem CID 2306948) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2,4,6-trimethyl-3,5-dinitroaniline.

Molecular Properties

Compound Name2,4,6-trimethyl-3,5-dinitroaniline
PubChem CID2306948
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2,4,6-trimethyl-3,5-dinitroaniline
SMILESCc1c(N)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-4-7(10)5(2)9(12(15)16)6(3)8(4)11(13)14/h10H2,1-3H3
InChIKeyASMQRJJKFPFKTB-UHFFFAOYSA-N
XLogP2.01
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 52.01
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

2,4,6-Trinitrotoluene
CID 8376
4-Amino-2,6-Dinitrotoluene
CID 29574
2-Amino-4,6-Dinitrotoluene
CID 37182
Musk Xylene
CID 62329
2-Methyl-5-Nitroaniline
CID 7444
4-Methyl-3-nitroaniline
CID 8390
Musk tibetene
CID 67350
4-Hydroxylamino-2,6-dinitrotoluene
CID 5375469
2-Hydroxylamino-4,6-dinitrotoluene
CID 5484169
2-Nitromesitylene
CID 69051
2,4,6-Trinitro-m-xylene
CID 69442
m-Xylene, 4,6-dinitro-
CID 12029

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-3,5-dinitroaniline?
The IUPAC name of 2,4,6-trimethyl-3,5-dinitroaniline (CID 2306948) is 2,4,6-trimethyl-3,5-dinitroaniline.
What is the SMILES notation for 2,4,6-trimethyl-3,5-dinitroaniline?
The canonical SMILES for 2,4,6-trimethyl-3,5-dinitroaniline is Cc1c(N)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-].
What is the InChIKey of 2,4,6-trimethyl-3,5-dinitroaniline?
The InChIKey is ASMQRJJKFPFKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-4-7(10)5(2)9(12(15)16)6(3)8(4)11(13)14/h10H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-3,5-dinitroaniline?
2,4,6-trimethyl-3,5-dinitroaniline has a molecular weight of 225.20 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-3,5-dinitroaniline is sourced from PubChem (CID 2306948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).