4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione

C10H10N4O4 — CID 142606545

IUPAC4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione
SMILESCc1cc([N+](=O)[O-])cc(C)c1-n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C10H10N4O4/c1-5-3-7(14(17)18)4-6(2)8(5)13-9(15)11-12-10(13)16/h3-4H,1-2H3,(H,11,15)(H,12,16)
InChIKeyYJLSWBPSJOOVHN-UHFFFAOYSA-N
MW250.21 g/mol
LogP0.38
Rot. Bonds2

About 4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione

4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 142606545) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione
PubChem CID142606545
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione
SMILESCc1cc([N+](=O)[O-])cc(C)c1-n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C10H10N4O4/c1-5-3-7(14(17)18)4-6(2)8(5)13-9(15)11-12-10(13)16/h3-4H,1-2H3,(H,11,15)(H,12,16)
InChIKeyYJLSWBPSJOOVHN-UHFFFAOYSA-N
XLogP0.38
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.38
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione (CID 142606545) is 4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione is Cc1cc([N+](=O)[O-])cc(C)c1-n1c(=O)[nH][nH]c1=O.
What is the InChIKey of 4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is YJLSWBPSJOOVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-5-3-7(14(17)18)4-6(2)8(5)13-9(15)11-12-10(13)16/h3-4H,1-2H3,(H,11,15)(H,12,16).
What are the key properties of 4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione?
4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 250.21 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-nitrophenyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 142606545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).