methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate

C20H13N5O7 — CID 92525513

IUPACmethyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
SMILESCOC(=O)[C@@H](C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C20H13N5O7/c1-32-20(29)15(17(26)19(28)23-12-5-3-2-4-10(12)9-21)16-18(27)24-14-8-11(25(30)31)6-7-13(14)22-16/h2-8,15H,1H3,(H,23,28)(H,24,27)/t15-/m1/s1
InChIKeyQMUAXERUCRHCGR-OAHLLOKOSA-N
MW435.35 g/mol
LogP1.17
Rot. Bonds6

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

methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate (PubChem CID 92525513) has the molecular formula C20H13N5O7 and a molecular weight of 435.35 g/mol. Its IUPAC name is methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
PubChem CID92525513
Molecular FormulaC20H13N5O7
Molecular Weight435.35 g/mol
Exact Mass435.08
IUPAC Namemethyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
SMILESCOC(=O)[C@@H](C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C20H13N5O7/c1-32-20(29)15(17(26)19(28)23-12-5-3-2-4-10(12)9-21)16-18(27)24-14-8-11(25(30)31)6-7-13(14)22-16/h2-8,15H,1H3,(H,23,28)(H,24,27)/t15-/m1/s1
InChIKeyQMUAXERUCRHCGR-OAHLLOKOSA-N
XLogP1.17
TPSA185.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

methyl (2S)-4-(4-nitroanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate
CID 92525477
methyl (2E,3R)-5-(2-ethoxyanilino)-2-hydrazinylidene-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-4,5-dioxopentanoate
CID 92531171
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
5-amino-2-[[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-methoxy-2,4-dioxobutanoyl]amino]-N-hydroxybenzeneamine oxide
CID 21157622
(2R)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-phenylacetonitrile
CID 98000084
3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-[5-[hydroxy(oxido)amino]-2-nitroanilino]-5-methoxy-4,5-dioxopent-1-en-2-olate
CID 135720564
ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
CID 4657497
methyl (2R)-4-(2,4-dichloroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
CID 124632086
N-hydroxy-2-[1-methoxy-1,2,4,5-tetraoxo-5-(2,4,5-trichloroanilino)pentan-3-yl]-3-oxo-4H-quinoxalin-6-amine oxide
CID 21142089
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate?
The IUPAC name of methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate (CID 92525513) is methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate.
What is the SMILES notation for methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate?
The canonical SMILES for methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate is COC(=O)[C@@H](C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate?
The InChIKey is QMUAXERUCRHCGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H13N5O7/c1-32-20(29)15(17(26)19(28)23-12-5-3-2-4-10(12)9-21)16-18(27)24-14-8-11(25(30)31)6-7-13(14)22-16/h2-8,15H,1H3,(H,23,28)(H,24,27)/t15-/m1/s1.
What are the key properties of methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate?
methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate has a molecular weight of 435.35 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(2-cyanoanilino)-2-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-3,4-dioxobutanoate is sourced from PubChem (CID 92525513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).