(2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate

C12H10N2O7 — CID 12959649

IUPAC(2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])ON1C(=O)CCC1=O
InChIInChI=1S/C12H10N2O7/c15-10-5-6-11(16)13(10)21-12(17)20-7-8-3-1-2-4-9(8)14(18)19/h1-4H,5-7H2
InChIKeyVPDAYDLTXJRRBF-UHFFFAOYSA-N
MW294.22 g/mol
LogP1.31
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate

(2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate (PubChem CID 12959649) has the molecular formula C12H10N2O7 and a molecular weight of 294.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate
PubChem CID12959649
Molecular FormulaC12H10N2O7
Molecular Weight294.22 g/mol
Exact Mass294.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])ON1C(=O)CCC1=O
InChIInChI=1S/C12H10N2O7/c15-10-5-6-11(16)13(10)21-12(17)20-7-8-3-1-2-4-9(8)14(18)19/h1-4H,5-7H2
InChIKeyVPDAYDLTXJRRBF-UHFFFAOYSA-N
XLogP1.31
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate (CID 12959649) is (2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate is O=C(OCc1ccccc1[N+](=O)[O-])ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate?
The InChIKey is VPDAYDLTXJRRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O7/c15-10-5-6-11(16)13(10)21-12(17)20-7-8-3-1-2-4-9(8)14(18)19/h1-4H,5-7H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate?
(2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate has a molecular weight of 294.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2-nitrophenyl)methyl carbonate is sourced from PubChem (CID 12959649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).