(4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one

C15H9BrN2O2 — CID 6138056

IUPAC(4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccncc1
InChIInChI=1S/C15H9BrN2O2/c16-12-3-1-2-11(9-12)14-18-13(15(19)20-14)8-10-4-6-17-7-5-10/h1-9H/b13-8-
InChIKeyZYOSGYHLITZYQA-JYRVWZFOSA-N
MW329.15 g/mol
LogP3.19
Rot. Bonds2

About (4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one

(4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 6138056) has the molecular formula C15H9BrN2O2 and a molecular weight of 329.15 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
PubChem CID6138056
Molecular FormulaC15H9BrN2O2
Molecular Weight329.15 g/mol
Exact Mass327.98
IUPAC Name(4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccncc1
InChIInChI=1S/C15H9BrN2O2/c16-12-3-1-2-11(9-12)14-18-13(15(19)20-14)8-10-4-6-17-7-5-10/h1-9H/b13-8-
InChIKeyZYOSGYHLITZYQA-JYRVWZFOSA-N
XLogP3.19
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one (CID 6138056) is (4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(c2cccc(Br)c2)=N/C1=C\c1ccncc1.
What is the InChIKey of (4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is ZYOSGYHLITZYQA-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H9BrN2O2/c16-12-3-1-2-11(9-12)14-18-13(15(19)20-14)8-10-4-6-17-7-5-10/h1-9H/b13-8-.
What are the key properties of (4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
(4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 329.15 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 6138056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).