(E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one

C14H10BrNO — CID 118298870

IUPAC(E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cncc(Br)c1)c1ccccc1
InChIInChI=1S/C14H10BrNO/c15-13-8-11(9-16-10-13)6-7-14(17)12-4-2-1-3-5-12/h1-10H/b7-6+
InChIKeyNWUDCOVFODZCMZ-VOTSOKGWSA-N
MW288.14 g/mol
LogP3.74
Rot. Bonds3

About (E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one

(E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one (PubChem CID 118298870) has the molecular formula C14H10BrNO and a molecular weight of 288.14 g/mol. Its IUPAC name is (E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one
PubChem CID118298870
Molecular FormulaC14H10BrNO
Molecular Weight288.14 g/mol
Exact Mass286.99
IUPAC Name(E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cncc(Br)c1)c1ccccc1
InChIInChI=1S/C14H10BrNO/c15-13-8-11(9-16-10-13)6-7-14(17)12-4-2-1-3-5-12/h1-10H/b7-6+
InChIKeyNWUDCOVFODZCMZ-VOTSOKGWSA-N
XLogP3.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one (CID 118298870) is (E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1cncc(Br)c1)c1ccccc1.
What is the InChIKey of (E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one?
The InChIKey is NWUDCOVFODZCMZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H10BrNO/c15-13-8-11(9-16-10-13)6-7-14(17)12-4-2-1-3-5-12/h1-10H/b7-6+.
What are the key properties of (E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one?
(E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one has a molecular weight of 288.14 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-3-pyridinyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 118298870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).