(3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one

C10H9BrN2O2 — CID 6399057

IUPAC(3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one
SMILESO=C1/C(=N/O)CC(c2ccccc2)N1Br
InChIInChI=1S/C10H9BrN2O2/c11-13-9(6-8(12-15)10(13)14)7-4-2-1-3-5-7/h1-5,9,15H,6H2/b12-8+
InChIKeyXHKSTWDSUNMWKM-XYOKQWHBSA-N
MW269.10 g/mol
LogP2.10
Rot. Bonds1

About (3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one

(3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one (PubChem CID 6399057) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is (3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one
PubChem CID6399057
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name(3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one
SMILESO=C1/C(=N/O)CC(c2ccccc2)N1Br
InChIInChI=1S/C10H9BrN2O2/c11-13-9(6-8(12-15)10(13)14)7-4-2-1-3-5-7/h1-5,9,15H,6H2/b12-8+
InChIKeyXHKSTWDSUNMWKM-XYOKQWHBSA-N
XLogP2.10
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one?
The IUPAC name of (3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one (CID 6399057) is (3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one?
The canonical SMILES for (3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one is O=C1/C(=N/O)CC(c2ccccc2)N1Br.
What is the InChIKey of (3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one?
The InChIKey is XHKSTWDSUNMWKM-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c11-13-9(6-8(12-15)10(13)14)7-4-2-1-3-5-7/h1-5,9,15H,6H2/b12-8+.
What are the key properties of (3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one?
(3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one has a molecular weight of 269.10 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-bromo-3-hydroxyimino-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 6399057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).