2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid

C14H14N6O6 — CID 22630715

IUPAC2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid
SMILESCCC(Nc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-])(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C14H14N6O6/c1-2-14(13(23)24,19-11(21)5-6-12(19)22)16-9-4-3-8(17-18-15)7-10(9)20(25)26/h3-4,7,16H,2,5-6H2,1H3,(H,23,24)
InChIKeyGQLZJGSPRBQBDY-UHFFFAOYSA-N
MW362.30 g/mol
LogP2.29
Rot. Bonds7

About 2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid

2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid (PubChem CID 22630715) has the molecular formula C14H14N6O6 and a molecular weight of 362.30 g/mol. Its IUPAC name is 2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid
PubChem CID22630715
Molecular FormulaC14H14N6O6
Molecular Weight362.30 g/mol
Exact Mass362.10
IUPAC Name2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid
SMILESCCC(Nc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-])(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C14H14N6O6/c1-2-14(13(23)24,19-11(21)5-6-12(19)22)16-9-4-3-8(17-18-15)7-10(9)20(25)26/h3-4,7,16H,2,5-6H2,1H3,(H,23,24)
InChIKeyGQLZJGSPRBQBDY-UHFFFAOYSA-N
XLogP2.29
TPSA178.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_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

(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
CID 158500835
2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate
CID 171595365
4-azido-1-butyl-2-nitrobenzene
CID 123790313
2-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 79792495
5-azido-2-nitrobenzoic acid;pyrrolidine-2,5-dione
CID 175215119
N-[2-(2-aminoethoxy)ethyl]-4-azido-2-nitroaniline
CID 20752290
4-azido-1-(18F)fluoro-2-nitrobenzene
CID 10607486
4-azido-2-methyl-1-nitrobenzene
CID 80583441
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 23582363
N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline
CID 118467419
methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101187486

Frequently Asked Questions

What is the IUPAC name of 2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid?
The IUPAC name of 2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid (CID 22630715) is 2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid is CCC(Nc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-])(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid?
The InChIKey is GQLZJGSPRBQBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O6/c1-2-14(13(23)24,19-11(21)5-6-12(19)22)16-9-4-3-8(17-18-15)7-10(9)20(25)26/h3-4,7,16H,2,5-6H2,1H3,(H,23,24).
What are the key properties of 2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid?
2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid has a molecular weight of 362.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 22630715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).