ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate

C15H16N4O7 — CID 168559946

IUPACethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O7/c1-2-26-15(23)17-10-4-3-9(7-12(10)19(24)25)16-11-8-13(21)18(5-6-20)14(11)22/h3-4,7-8,16,20H,2,5-6H2,1H3,(H,17,23)
InChIKeyNMWBJZPCXHHWFK-UHFFFAOYSA-N
MW364.31 g/mol
LogP0.82
Rot. Bonds7

About ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate

ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate (PubChem CID 168559946) has the molecular formula C15H16N4O7 and a molecular weight of 364.31 g/mol. Its IUPAC name is ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate
PubChem CID168559946
Molecular FormulaC15H16N4O7
Molecular Weight364.31 g/mol
Exact Mass364.10
IUPAC Nameethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O7/c1-2-26-15(23)17-10-4-3-9(7-12(10)19(24)25)16-11-8-13(21)18(5-6-20)14(11)22/h3-4,7-8,16,20H,2,5-6H2,1H3,(H,17,23)
InChIKeyNMWBJZPCXHHWFK-UHFFFAOYSA-N
XLogP0.82
TPSA151.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556844
1-ethyl-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
CID 16647853
1-(2-methoxyethyl)-3-(4-methyl-3-nitroanilino)pyrrole-2,5-dione
CID 16647955
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate
CID 168559660
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate
CID 168557736
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate?
The IUPAC name of ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate (CID 168559946) is ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate is CCOC(=O)Nc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate?
The InChIKey is NMWBJZPCXHHWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O7/c1-2-26-15(23)17-10-4-3-9(7-12(10)19(24)25)16-11-8-13(21)18(5-6-20)14(11)22/h3-4,7-8,16,20H,2,5-6H2,1H3,(H,17,23).
What are the key properties of ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate?
ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate has a molecular weight of 364.31 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate is sourced from PubChem (CID 168559946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).