1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one

C17H14N2O4 — CID 4171984

IUPAC1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one
SMILESO=C1CC(c2ccccc2)CN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c20-16-10-14(12-4-2-1-3-5-12)11-18(16)17(21)13-6-8-15(9-7-13)19(22)23/h1-9,14H,10-11H2
InChIKeyAERCIWRBCUTEFD-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.75
Rot. Bonds3

About 1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one

1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one (PubChem CID 4171984) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one
PubChem CID4171984
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one
SMILESO=C1CC(c2ccccc2)CN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O4/c20-16-10-14(12-4-2-1-3-5-12)11-18(16)17(21)13-6-8-15(9-7-13)19(22)23/h1-9,14H,10-11H2
InChIKeyAERCIWRBCUTEFD-UHFFFAOYSA-N
XLogP2.75
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one?
The IUPAC name of 1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one (CID 4171984) is 1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one?
The canonical SMILES for 1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one is O=C1CC(c2ccccc2)CN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one?
The InChIKey is AERCIWRBCUTEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-16-10-14(12-4-2-1-3-5-12)11-18(16)17(21)13-6-8-15(9-7-13)19(22)23/h1-9,14H,10-11H2.
What are the key properties of 1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one?
1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one has a molecular weight of 310.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 4171984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).