(4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

C16H11BrN2O2 — CID 56694877

IUPAC(4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C/c3cccnc3)C(=O)O2)ccc1Br
InChIInChI=1S/C16H11BrN2O2/c1-10-7-12(4-5-13(10)17)15-19-14(16(20)21-15)8-11-3-2-6-18-9-11/h2-9H,1H3/b14-8+
InChIKeyAIDLMCGWDDGYCV-RIYZIHGNSA-N
MW343.18 g/mol
LogP3.50
Rot. Bonds2

About (4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 56694877) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is (4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
PubChem CID56694877
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name(4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C/c3cccnc3)C(=O)O2)ccc1Br
InChIInChI=1S/C16H11BrN2O2/c1-10-7-12(4-5-13(10)17)15-19-14(16(20)21-15)8-11-3-2-6-18-9-11/h2-9H,1H3/b14-8+
InChIKeyAIDLMCGWDDGYCV-RIYZIHGNSA-N
XLogP3.50
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.50
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 (4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (CID 56694877) is (4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C/c3cccnc3)C(=O)O2)ccc1Br.
What is the InChIKey of (4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is AIDLMCGWDDGYCV-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c1-10-7-12(4-5-13(10)17)15-19-14(16(20)21-15)8-11-3-2-6-18-9-11/h2-9H,1H3/b14-8+.
What are the key properties of (4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 343.18 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 56694877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).