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

C16H11F3N4O4 — CID 67633968

IUPAC4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2n(NCc2ccccc2)c1=O
InChIInChI=1S/C16H11F3N4O4/c17-16(18,19)10-6-11-13(7-12(10)23(26)27)22(15(25)14(24)21-11)20-8-9-4-2-1-3-5-9/h1-7,20H,8H2,(H,21,24)
InChIKeyUTEOUBLIKOGWMW-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.36
Rot. Bonds4

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

4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (PubChem CID 67633968) has the molecular formula C16H11F3N4O4 and a molecular weight of 380.28 g/mol. Its IUPAC name is 4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
PubChem CID67633968
Molecular FormulaC16H11F3N4O4
Molecular Weight380.28 g/mol
Exact Mass380.07
IUPAC Name4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2n(NCc2ccccc2)c1=O
InChIInChI=1S/C16H11F3N4O4/c17-16(18,19)10-6-11-13(7-12(10)23(26)27)22(15(25)14(24)21-11)20-8-9-4-2-1-3-5-9/h1-7,20H,8H2,(H,21,24)
InChIKeyUTEOUBLIKOGWMW-UHFFFAOYSA-N
XLogP2.36
TPSA110.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.36
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'}

Analyze 4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (CID 67633968) is 4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is O=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2n(NCc2ccccc2)c1=O.
What is the InChIKey of 4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is UTEOUBLIKOGWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4/c17-16(18,19)10-6-11-13(7-12(10)23(26)27)22(15(25)14(24)21-11)20-8-9-4-2-1-3-5-9/h1-7,20H,8H2,(H,21,24).
What are the key properties of 4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 380.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-nitro-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 67633968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).