3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one

C14H10BrNO — CID 114760862

IUPAC3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one
SMILESO=c1c(Br)cccn1CC#Cc1ccccc1
InChIInChI=1S/C14H10BrNO/c15-13-9-5-11-16(14(13)17)10-4-8-12-6-2-1-3-7-12/h1-3,5-7,9,11H,10H2
InChIKeyCYPRASFZZVFERQ-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.66
Rot. Bonds1

About 3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one

3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one (PubChem CID 114760862) has the molecular formula C14H10BrNO and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one
PubChem CID114760862
Molecular FormulaC14H10BrNO
Molecular Weight288.14 g/mol
Exact Mass286.99
IUPAC Name3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one
SMILESO=c1c(Br)cccn1CC#Cc1ccccc1
InChIInChI=1S/C14H10BrNO/c15-13-9-5-11-16(14(13)17)10-4-8-12-6-2-1-3-7-12/h1-3,5-7,9,11H,10H2
InChIKeyCYPRASFZZVFERQ-UHFFFAOYSA-N
XLogP2.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one?
The IUPAC name of 3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one (CID 114760862) is 3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one?
The canonical SMILES for 3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one is O=c1c(Br)cccn1CC#Cc1ccccc1.
What is the InChIKey of 3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one?
The InChIKey is CYPRASFZZVFERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO/c15-13-9-5-11-16(14(13)17)10-4-8-12-6-2-1-3-7-12/h1-3,5-7,9,11H,10H2.
What are the key properties of 3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one?
3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one has a molecular weight of 288.14 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-phenylprop-2-ynyl)pyridin-2-one is sourced from PubChem (CID 114760862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).