N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide

C16H15N5O5 — CID 22097104

IUPACN-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide
SMILESCCNC(=O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
InChIInChI=1S/C16H15N5O5/c1-2-17-14(22)9-20-11-8-12(19-5-3-4-6-19)13(21(25)26)7-10(11)18-15(23)16(20)24/h3-8H,2,9H2,1H3,(H,17,22)(H,18,23)
InChIKeyDNUOBUDMKUHJRR-UHFFFAOYSA-N
MW357.33 g/mol
LogP0.52
Rot. Bonds5

About N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide

N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide (PubChem CID 22097104) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide
PubChem CID22097104
Molecular FormulaC16H15N5O5
Molecular Weight357.33 g/mol
Exact Mass357.11
IUPAC NameN-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide
SMILESCCNC(=O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
InChIInChI=1S/C16H15N5O5/c1-2-17-14(22)9-20-11-8-12(19-5-3-4-6-19)13(21(25)26)7-10(11)18-15(23)16(20)24/h3-8H,2,9H2,1H3,(H,17,22)(H,18,23)
InChIKeyDNUOBUDMKUHJRR-UHFFFAOYSA-N
XLogP0.52
TPSA132.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 2-[7-[3-(benzylcarbamoyl)pyrrol-1-yl]-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl]acetate
CID 22449294
2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
CID 22100145
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 15484802
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
CID 173295954
N-[2,2-dimethyl-3-[methyl(prop-2-ynyl)amino]oxypropyl]-4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanamide
CID 170597206
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
CID 67558950
1-[[1-(4-cyclohexyl-7-nitro-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea
CID 22100084

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide?
The IUPAC name of N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide (CID 22097104) is N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide.
What is the SMILES notation for N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide?
The canonical SMILES for N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide is CCNC(=O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21.
What is the InChIKey of N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide?
The InChIKey is DNUOBUDMKUHJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5/c1-2-17-14(22)9-20-11-8-12(19-5-3-4-6-19)13(21(25)26)7-10(11)18-15(23)16(20)24/h3-8H,2,9H2,1H3,(H,17,22)(H,18,23).
What are the key properties of N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide?
N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide has a molecular weight of 357.33 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide is sourced from PubChem (CID 22097104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).