4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione

C16H11F3N4O4 — CID 67634038

IUPAC4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESCc1ccccc1Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21
InChIInChI=1S/C16H11F3N4O4/c1-8-4-2-3-5-10(8)21-22-13-7-12(23(26)27)9(16(17,18)19)6-11(13)20-14(24)15(22)25/h2-7,21H,1H3,(H,20,24)
InChIKeyMCSLQWNIGXOHJA-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.80
Rot. Bonds3

About 4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione

4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (PubChem CID 67634038) has the molecular formula C16H11F3N4O4 and a molecular weight of 380.28 g/mol. Its IUPAC name is 4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
PubChem CID67634038
Molecular FormulaC16H11F3N4O4
Molecular Weight380.28 g/mol
Exact Mass380.07
IUPAC Name4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESCc1ccccc1Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21
InChIInChI=1S/C16H11F3N4O4/c1-8-4-2-3-5-10(8)21-22-13-7-12(23(26)27)9(16(17,18)19)6-11(13)20-14(24)15(22)25/h2-7,21H,1H3,(H,20,24)
InChIKeyMCSLQWNIGXOHJA-UHFFFAOYSA-N
XLogP2.80
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (CID 67634038) is 4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is Cc1ccccc1Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21.
What is the InChIKey of 4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is MCSLQWNIGXOHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4/c1-8-4-2-3-5-10(8)21-22-13-7-12(23(26)27)9(16(17,18)19)6-11(13)20-14(24)15(22)25/h2-7,21H,1H3,(H,20,24).
What are the key properties of 4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 380.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylanilino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 67634038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).