methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate

C19H13N5O9 — CID 92525477

IUPACmethyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
SMILESCOC(=O)[C@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C19H13N5O9/c1-33-19(28)14(16(25)18(27)20-9-2-4-10(5-3-9)23(29)30)15-17(26)22-13-8-11(24(31)32)6-7-12(13)21-15/h2-8,14H,1H3,(H,20,27)(H,22,26)/t14-/m0/s1
InChIKeyDLTZSFGVXZRAMZ-AWEZNQCLSA-N
MW455.34 g/mol
LogP1.20
Rot. Bonds7

About methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate

methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate (PubChem CID 92525477) has the molecular formula C19H13N5O9 and a molecular weight of 455.34 g/mol. Its IUPAC name is methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
PubChem CID92525477
Molecular FormulaC19H13N5O9
Molecular Weight455.34 g/mol
Exact Mass455.07
IUPAC Namemethyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
SMILESCOC(=O)[C@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C19H13N5O9/c1-33-19(28)14(16(25)18(27)20-9-2-4-10(5-3-9)23(29)30)15-17(26)22-13-8-11(24(31)32)6-7-12(13)21-15/h2-8,14H,1H3,(H,20,27)(H,22,26)/t14-/m0/s1
InChIKeyDLTZSFGVXZRAMZ-AWEZNQCLSA-N
XLogP1.20
TPSA204.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate with MolForge

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Related Compounds

methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525513
methyl (2R,3Z)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
CID 98557384
methyl (2R,3E)-4-(2,5-dichloroanilino)-3-hydrazinylidene-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate
CID 92525455
methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate
CID 92531171
5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide
CID 21157622
N-[4-[2-(carbamoylhydrazinylidene)-1-hydroxy-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethyl]phenyl]acetamide
CID 3271748
methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate
CID 5467286
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568283
(2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile
CID 98000084
2-[(E)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136828543

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate?
The IUPAC name of methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate (CID 92525477) is methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate.
What is the SMILES notation for methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate?
The canonical SMILES for methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate is COC(=O)[C@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate?
The InChIKey is DLTZSFGVXZRAMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H13N5O9/c1-33-19(28)14(16(25)18(27)20-9-2-4-10(5-3-9)23(29)30)15-17(26)22-13-8-11(24(31)32)6-7-12(13)21-15/h2-8,14H,1H3,(H,20,27)(H,22,26)/t14-/m0/s1.
What are the key properties of methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate?
methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate has a molecular weight of 455.34 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate is sourced from PubChem (CID 92525477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).