3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one

C9H7BrN2O — CID 174823546

IUPAC3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one
SMILESO=C1C(Br)C=CN1c1cccnc1
InChIInChI=1S/C9H7BrN2O/c10-8-3-5-12(9(8)13)7-2-1-4-11-6-7/h1-6,8H
InChIKeyDTDRRFOXGLHBAQ-UHFFFAOYSA-N
MW239.07 g/mol
LogP1.71
Rot. Bonds1

About 3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one

3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one (PubChem CID 174823546) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one.

Molecular Properties

Compound Name3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one
PubChem CID174823546
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one
SMILESO=C1C(Br)C=CN1c1cccnc1
InChIInChI=1S/C9H7BrN2O/c10-8-3-5-12(9(8)13)7-2-1-4-11-6-7/h1-6,8H
InChIKeyDTDRRFOXGLHBAQ-UHFFFAOYSA-N
XLogP1.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 7060312
(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-pyridin-3-yl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124725203
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one?
The IUPAC name of 3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one (CID 174823546) is 3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one.
What is the SMILES notation for 3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one?
The canonical SMILES for 3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one is O=C1C(Br)C=CN1c1cccnc1.
What is the InChIKey of 3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one?
The InChIKey is DTDRRFOXGLHBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c10-8-3-5-12(9(8)13)7-2-1-4-11-6-7/h1-6,8H.
What are the key properties of 3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one?
3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one has a molecular weight of 239.07 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-pyridin-3-yl-3H-pyrrol-2-one is sourced from PubChem (CID 174823546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).