(3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one

C15H12ClN3O4 — CID 95620094

IUPAC(3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one
SMILESO=C1[C@@H](Oc2cccnc2[N+](=O)[O-])CCN1c1ccccc1Cl
InChIInChI=1S/C15H12ClN3O4/c16-10-4-1-2-5-11(10)18-9-7-13(15(18)20)23-12-6-3-8-17-14(12)19(21)22/h1-6,8,13H,7,9H2/t13-/m0/s1
InChIKeyFTWHKRQGNPMETR-ZDUSSCGKSA-N
MW333.73 g/mol
LogP2.83
Rot. Bonds4

About (3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one

(3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one (PubChem CID 95620094) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is (3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one
PubChem CID95620094
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Name(3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one
SMILESO=C1[C@@H](Oc2cccnc2[N+](=O)[O-])CCN1c1ccccc1Cl
InChIInChI=1S/C15H12ClN3O4/c16-10-4-1-2-5-11(10)18-9-7-13(15(18)20)23-12-6-3-8-17-14(12)19(21)22/h1-6,8,13H,7,9H2/t13-/m0/s1
InChIKeyFTWHKRQGNPMETR-ZDUSSCGKSA-N
XLogP2.83
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one (CID 95620094) is (3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one is O=C1[C@@H](Oc2cccnc2[N+](=O)[O-])CCN1c1ccccc1Cl.
What is the InChIKey of (3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one?
The InChIKey is FTWHKRQGNPMETR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c16-10-4-1-2-5-11(10)18-9-7-13(15(18)20)23-12-6-3-8-17-14(12)19(21)22/h1-6,8,13H,7,9H2/t13-/m0/s1.
What are the key properties of (3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one?
(3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one has a molecular weight of 333.73 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chlorophenyl)-3-[(2-nitro-3-pyridinyl)oxy]pyrrolidin-2-one is sourced from PubChem (CID 95620094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).