1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one

C15H12BrNO — CID 67851022

IUPAC1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cnccc1-c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO/c1-2-14(18)9-12-10-17-8-7-15(12)11-3-5-13(16)6-4-11/h2-8,10H,1,9H2
InChIKeyUUTULDPVWMZWTA-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.81
Rot. Bonds4

About 1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one

1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one (PubChem CID 67851022) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one
PubChem CID67851022
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cnccc1-c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO/c1-2-14(18)9-12-10-17-8-7-15(12)11-3-5-13(16)6-4-11/h2-8,10H,1,9H2
InChIKeyUUTULDPVWMZWTA-UHFFFAOYSA-N
XLogP3.81
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.81
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 1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one?
The IUPAC name of 1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one (CID 67851022) is 1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one?
The canonical SMILES for 1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one is C=CC(=O)Cc1cnccc1-c1ccc(Br)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one?
The InChIKey is UUTULDPVWMZWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-2-14(18)9-12-10-17-8-7-15(12)11-3-5-13(16)6-4-11/h2-8,10H,1,9H2.
What are the key properties of 1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one?
1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one has a molecular weight of 302.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-3-pyridinyl]but-3-en-2-one is sourced from PubChem (CID 67851022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).