(4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone

C15H12BrNO2 — CID 118713016

IUPAC(4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone
SMILESC=CCOc1cc(Br)ccc1C(=O)c1cccnc1
InChIInChI=1S/C15H12BrNO2/c1-2-8-19-14-9-12(16)5-6-13(14)15(18)11-4-3-7-17-10-11/h2-7,9-10H,1,8H2
InChIKeyGUVXVYQNLULLHA-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.64
Rot. Bonds5

About (4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone

(4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone (PubChem CID 118713016) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is (4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone
PubChem CID118713016
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name(4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone
SMILESC=CCOc1cc(Br)ccc1C(=O)c1cccnc1
InChIInChI=1S/C15H12BrNO2/c1-2-8-19-14-9-12(16)5-6-13(14)15(18)11-4-3-7-17-10-11/h2-7,9-10H,1,8H2
InChIKeyGUVXVYQNLULLHA-UHFFFAOYSA-N
XLogP3.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone?
The IUPAC name of (4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone (CID 118713016) is (4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone.
What is the SMILES notation for (4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone?
The canonical SMILES for (4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone is C=CCOc1cc(Br)ccc1C(=O)c1cccnc1.
What is the InChIKey of (4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone?
The InChIKey is GUVXVYQNLULLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-2-8-19-14-9-12(16)5-6-13(14)15(18)11-4-3-7-17-10-11/h2-7,9-10H,1,8H2.
What are the key properties of (4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone?
(4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone has a molecular weight of 318.17 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone is sourced from PubChem (CID 118713016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).