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

C14H9N3O2 — CID 126963295

IUPAC(4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccnc2)=N/C1=C\c1cccnc1
InChIInChI=1S/C14H9N3O2/c18-14-12(7-10-3-1-5-15-8-10)17-13(19-14)11-4-2-6-16-9-11/h1-9H/b12-7-
InChIKeyRHTZKOFYATXLND-GHXNOFRVSA-N
MW251.25 g/mol
LogP1.82
Rot. Bonds2

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

(4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 126963295) has the molecular formula C14H9N3O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is (4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
PubChem CID126963295
Molecular FormulaC14H9N3O2
Molecular Weight251.25 g/mol
Exact Mass251.07
IUPAC Name(4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2cccnc2)=N/C1=C\c1cccnc1
InChIInChI=1S/C14H9N3O2/c18-14-12(7-10-3-1-5-15-8-10)17-13(19-14)11-4-2-6-16-9-11/h1-9H/b12-7-
InChIKeyRHTZKOFYATXLND-GHXNOFRVSA-N
XLogP1.82
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (CID 126963295) is (4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(c2cccnc2)=N/C1=C\c1cccnc1.
What is the InChIKey of (4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is RHTZKOFYATXLND-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H9N3O2/c18-14-12(7-10-3-1-5-15-8-10)17-13(19-14)11-4-2-6-16-9-11/h1-9H/b12-7-.
What are the key properties of (4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
(4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 251.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-pyridin-3-yl-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 126963295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).