1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione

C17H15N3O7 — CID 102471966

IUPAC1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione
SMILESCC(ON1C(=O)CCC1=O)c1cc(CN2C(=O)C=CC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O7/c1-10(27-19-16(23)6-7-17(19)24)12-8-11(2-3-13(12)20(25)26)9-18-14(21)4-5-15(18)22/h2-5,8,10H,6-7,9H2,1H3
InChIKeyZSTCIGBXQIZGDL-UHFFFAOYSA-N
MW373.32 g/mol
LogP1.16
Rot. Bonds6

About 1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione

1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione (PubChem CID 102471966) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is 1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione
PubChem CID102471966
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione
SMILESCC(ON1C(=O)CCC1=O)c1cc(CN2C(=O)C=CC2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O7/c1-10(27-19-16(23)6-7-17(19)24)12-8-11(2-3-13(12)20(25)26)9-18-14(21)4-5-15(18)22/h2-5,8,10H,6-7,9H2,1H3
InChIKeyZSTCIGBXQIZGDL-UHFFFAOYSA-N
XLogP1.16
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[[3-(1-hydroxyethyl)-4-nitrophenyl]methyl]pyrrole-2,5-dione
CID 69254012
1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione
CID 102248981
4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 120909313
4-methyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidine-2,6-dione
CID 79497407
1-[(4-amino-3-nitrophenyl)methyl]-4-methylpiperidine-2,6-dione
CID 79506167
methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67528532
(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 75509507
1-[(4-bromo-3-nitrophenyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 115557886
5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline
CID 103538648
2-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
(3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol
CID 155949987
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione (CID 102471966) is 1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione is CC(ON1C(=O)CCC1=O)c1cc(CN2C(=O)C=CC2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione?
The InChIKey is ZSTCIGBXQIZGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-10(27-19-16(23)6-7-17(19)24)12-8-11(2-3-13(12)20(25)26)9-18-14(21)4-5-15(18)22/h2-5,8,10H,6-7,9H2,1H3.
What are the key properties of 1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione?
1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione has a molecular weight of 373.32 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-(2,5-dioxopyrrolidin-1-yl)oxyethyl]-4-nitrophenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 102471966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).