(2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate

C14H14N2O8 — CID 154631249

IUPAC(2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate
SMILESO=C(OC(CCO)c1ccccc1[N+](=O)[O-])ON1C(=O)CCC1=O
InChIInChI=1S/C14H14N2O8/c17-8-7-11(9-3-1-2-4-10(9)16(21)22)23-14(20)24-15-12(18)5-6-13(15)19/h1-4,11,17H,5-8H2
InChIKeyVNKCCIJHFUTTCG-UHFFFAOYSA-N
MW338.27 g/mol
LogP1.24
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate

(2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate (PubChem CID 154631249) has the molecular formula C14H14N2O8 and a molecular weight of 338.27 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate
PubChem CID154631249
Molecular FormulaC14H14N2O8
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate
SMILESO=C(OC(CCO)c1ccccc1[N+](=O)[O-])ON1C(=O)CCC1=O
InChIInChI=1S/C14H14N2O8/c17-8-7-11(9-3-1-2-4-10(9)16(21)22)23-14(20)24-15-12(18)5-6-13(15)19/h1-4,11,17H,5-8H2
InChIKeyVNKCCIJHFUTTCG-UHFFFAOYSA-N
XLogP1.24
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate (CID 154631249) is (2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate is O=C(OC(CCO)c1ccccc1[N+](=O)[O-])ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate?
The InChIKey is VNKCCIJHFUTTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O8/c17-8-7-11(9-3-1-2-4-10(9)16(21)22)23-14(20)24-15-12(18)5-6-13(15)19/h1-4,11,17H,5-8H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate?
(2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate has a molecular weight of 338.27 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) [3-hydroxy-1-(2-nitrophenyl)propyl] carbonate is sourced from PubChem (CID 154631249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).