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

C18H15N5O7 — CID 57317974

IUPACN-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide
SMILESCc1cc2[nH]c(=O)c(=O)n(CN(C)C(=O)c3ccc([N+](=O)[O-])cc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O7/c1-10-7-13-15(8-14(10)23(29)30)21(18(26)16(24)19-13)9-20(2)17(25)11-3-5-12(6-4-11)22(27)28/h3-8H,9H2,1-2H3,(H,19,24)
InChIKeyOXURFJLEOPFDAK-UHFFFAOYSA-N
MW413.35 g/mol
LogP1.54
Rot. Bonds5

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

N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide (PubChem CID 57317974) has the molecular formula C18H15N5O7 and a molecular weight of 413.35 g/mol. Its IUPAC name is N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide
PubChem CID57317974
Molecular FormulaC18H15N5O7
Molecular Weight413.35 g/mol
Exact Mass413.10
IUPAC NameN-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide
SMILESCc1cc2[nH]c(=O)c(=O)n(CN(C)C(=O)c3ccc([N+](=O)[O-])cc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O7/c1-10-7-13-15(8-14(10)23(29)30)21(18(26)16(24)19-13)9-20(2)17(25)11-3-5-12(6-4-11)22(27)28/h3-8H,9H2,1-2H3,(H,19,24)
InChIKeyOXURFJLEOPFDAK-UHFFFAOYSA-N
XLogP1.54
TPSA161.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
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 N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide?
The IUPAC name of N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide (CID 57317974) is N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide is Cc1cc2[nH]c(=O)c(=O)n(CN(C)C(=O)c3ccc([N+](=O)[O-])cc3)c2cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide?
The InChIKey is OXURFJLEOPFDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O7/c1-10-7-13-15(8-14(10)23(29)30)21(18(26)16(24)19-13)9-20(2)17(25)11-3-5-12(6-4-11)22(27)28/h3-8H,9H2,1-2H3,(H,19,24).
What are the key properties of N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide?
N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide has a molecular weight of 413.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 57317974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).