2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate

C13H11N3O6 — CID 71294606

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H11N3O6/c17-11-5-6-12(18)15(11)7-8-22-13(19)14-9-1-3-10(4-2-9)16(20)21/h1-6H,7-8H2,(H,14,19)
InChIKeyDBTHWBCDJLGCOU-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.07
Rot. Bonds5

About 2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate

2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate (PubChem CID 71294606) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate
PubChem CID71294606
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H11N3O6/c17-11-5-6-12(18)15(11)7-8-22-13(19)14-9-1-3-10(4-2-9)16(20)21/h1-6H,7-8H2,(H,14,19)
InChIKeyDBTHWBCDJLGCOU-UHFFFAOYSA-N
XLogP1.07
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-fluoroethyl N-(4-nitrophenyl)carbamate
CID 86209590
2-morpholin-4-ylethyl N-(4-nitrophenyl)carbamate
CID 177431935
butyl N-(4-nitrophenyl)carbamate
CID 522878
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
2-[4-(2-aminoethyl)piperazin-1-yl]-N-(4-nitrophenyl)-2-oxoacetamide
CID 108513115
(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
CID 21150662
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
2-(2,5-dioxopyrrol-1-yl)ethyl formate;1-methoxy-4-nitrobenzene
CID 145156596
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate
CID 71427555
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate (CID 71294606) is 2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate is O=C(Nc1ccc([N+](=O)[O-])cc1)OCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate?
The InChIKey is DBTHWBCDJLGCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c17-11-5-6-12(18)15(11)7-8-22-13(19)14-9-1-3-10(4-2-9)16(20)21/h1-6H,7-8H2,(H,14,19).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate?
2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate has a molecular weight of 305.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 71294606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).