2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate

C11H12N6O5 — CID 171595365

IUPAC2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate
SMILES[N-]=[N+]=Nc1ccc(NCCOC(=O)NCC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N6O5/c12-16-15-8-1-2-9(10(7-8)17(20)21)13-4-6-22-11(19)14-3-5-18/h1-2,5,7,13H,3-4,6H2,(H,14,19)
InChIKeyQFRJOLNDSJQHLG-UHFFFAOYSA-N
MW308.25 g/mol
LogP1.87
Rot. Bonds8

About 2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate

2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate (PubChem CID 171595365) has the molecular formula C11H12N6O5 and a molecular weight of 308.25 g/mol. Its IUPAC name is 2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Name2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate
PubChem CID171595365
Molecular FormulaC11H12N6O5
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate
SMILES[N-]=[N+]=Nc1ccc(NCCOC(=O)NCC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N6O5/c12-16-15-8-1-2-9(10(7-8)17(20)21)13-4-6-22-11(19)14-3-5-18/h1-2,5,7,13H,3-4,6H2,(H,14,19)
InChIKeyQFRJOLNDSJQHLG-UHFFFAOYSA-N
XLogP1.87
TPSA159.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminoethoxy)ethyl]-4-azido-2-nitroaniline
CID 20752290
N-[2-(2-aminoethylsulfanylsulfonyl)ethyl]-4-azido-2-nitroaniline
CID 118467419
3-[(4-azido-2-nitroanilino)methyl]benzaldehyde
CID 176786733
(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 23582363
2-diazo-N-[2-(2,4-dinitroanilino)ethyl]acetamide
CID 54153970
N'-acridin-9-yl-N-(4-azido-2-nitrophenyl)hexane-1,6-diamine
CID 3036564
6-(4-azido-2-nitroanilino)-N-(7,18-dicyclopentyl-5-tricyclo[11.9.0.02,12]docosanyl)hexanamide
CID 54326596
(2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 176786820
(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895889
N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide
CID 176786826
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
2-(4-azido-2-nitroanilino)-2-(2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 22630715

Frequently Asked Questions

What is the IUPAC name of 2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate?
The IUPAC name of 2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate (CID 171595365) is 2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate.
What is the SMILES notation for 2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate?
The canonical SMILES for 2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate is [N-]=[N+]=Nc1ccc(NCCOC(=O)NCC=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate?
The InChIKey is QFRJOLNDSJQHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O5/c12-16-15-8-1-2-9(10(7-8)17(20)21)13-4-6-22-11(19)14-3-5-18/h1-2,5,7,13H,3-4,6H2,(H,14,19).
What are the key properties of 2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate?
2-(4-azido-2-nitroanilino)ethyl N-(2-oxoethyl)carbamate has a molecular weight of 308.25 g/mol, XLogP of 1.87, 8 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)ethyl N-(2-oxoethyl)carbamate is sourced from PubChem (CID 171595365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).