3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide

C16H8F3N5O7 — CID 15337732

IUPAC3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide
SMILESO=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H8F3N5O7/c17-16(18,19)9-5-10-12(6-11(9)24(30)31)22(15(27)14(26)20-10)21-13(25)7-2-1-3-8(4-7)23(28)29/h1-6H,(H,20,26)(H,21,25)
InChIKeyGKRXTZWMFLZPPD-UHFFFAOYSA-N
MW439.26 g/mol
LogP1.91
Rot. Bonds4

About 3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide

3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide (PubChem CID 15337732) has the molecular formula C16H8F3N5O7 and a molecular weight of 439.26 g/mol. Its IUPAC name is 3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide
PubChem CID15337732
Molecular FormulaC16H8F3N5O7
Molecular Weight439.26 g/mol
Exact Mass439.04
IUPAC Name3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide
SMILESO=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H8F3N5O7/c17-16(18,19)9-5-10-12(6-11(9)24(30)31)22(15(27)14(26)20-10)21-13(25)7-2-1-3-8(4-7)23(28)29/h1-6H,(H,20,26)(H,21,25)
InChIKeyGKRXTZWMFLZPPD-UHFFFAOYSA-N
XLogP1.91
TPSA170.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide?
The IUPAC name of 3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide (CID 15337732) is 3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide?
The canonical SMILES for 3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide is O=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide?
The InChIKey is GKRXTZWMFLZPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N5O7/c17-16(18,19)9-5-10-12(6-11(9)24(30)31)22(15(27)14(26)20-10)21-13(25)7-2-1-3-8(4-7)23(28)29/h1-6H,(H,20,26)(H,21,25).
What are the key properties of 3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide?
3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide has a molecular weight of 439.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[7-nitro-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]benzamide is sourced from PubChem (CID 15337732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).