1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione

C14H7N3O6 — CID 70397403

IUPAC1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(N2C(=O)C=CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7N3O6/c18-11-3-4-12(19)15(11)8-1-2-9(10(7-8)17(22)23)16-13(20)5-6-14(16)21/h1-7H
InChIKeyASCYUBUZECHYAJ-UHFFFAOYSA-N
MW313.23 g/mol
LogP0.45
Rot. Bonds3

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

1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione (PubChem CID 70397403) has the molecular formula C14H7N3O6 and a molecular weight of 313.23 g/mol. Its IUPAC name is 1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione
PubChem CID70397403
Molecular FormulaC14H7N3O6
Molecular Weight313.23 g/mol
Exact Mass313.03
IUPAC Name1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(N2C(=O)C=CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7N3O6/c18-11-3-4-12(19)15(11)8-1-2-9(10(7-8)17(22)23)16-13(20)5-6-14(16)21/h1-7H
InChIKeyASCYUBUZECHYAJ-UHFFFAOYSA-N
XLogP0.45
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 50.45
H-Bond Donors ≤ 50
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

1-(4-fluoro-3-nitrophenyl)pyrrole-2,5-dione
CID 2783302
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
CID 2834581
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
1-(2-chloro-4-nitrophenyl)pyrrole-2,5-dione
CID 4120945
2-(2-nitro-4-phenylphenyl)isoindole-1,3-dione
CID 3412114
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5204139
1-[4-[(4-nitrophenyl)diazenyl]phenyl]pyrrole-2,5-dione
CID 101057085
2-(2,4-dinitrophenyl)ethanol;1-(4-hydroxyphenyl)pyrrole-2,5-dione
CID 159395188
3-bromo-1-(4-hydroxy-3-nitrophenyl)pyrrole-2,5-dione
CID 129207331
4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid
CID 118026042
(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 845827
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione (CID 70397403) is 1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(N2C(=O)C=CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione?
The InChIKey is ASCYUBUZECHYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O6/c18-11-3-4-12(19)15(11)8-1-2-9(10(7-8)17(22)23)16-13(20)5-6-14(16)21/h1-7H.
What are the key properties of 1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione?
1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione has a molecular weight of 313.23 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxopyrrol-1-yl)-3-nitrophenyl]pyrrole-2,5-dione is sourced from PubChem (CID 70397403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).