4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one

C12H8N2O3 — CID 10561291

IUPAC4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one
SMILESCc1nc(-c2cc(=O)oc3ccccc23)no1
InChIInChI=1S/C12H8N2O3/c1-7-13-12(14-17-7)9-6-11(15)16-10-5-3-2-4-8(9)10/h2-6H,1H3
InChIKeyGXHCXGRJKRQZKU-UHFFFAOYSA-N
MW228.21 g/mol
LogP2.15
Rot. Bonds1

About 4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one

4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one (PubChem CID 10561291) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one.

Molecular Properties

Compound Name4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one
PubChem CID10561291
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one
SMILESCc1nc(-c2cc(=O)oc3ccccc23)no1
InChIInChI=1S/C12H8N2O3/c1-7-13-12(14-17-7)9-6-11(15)16-10-5-3-2-4-8(9)10/h2-6H,1H3
InChIKeyGXHCXGRJKRQZKU-UHFFFAOYSA-N
XLogP2.15
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one?
The IUPAC name of 4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one (CID 10561291) is 4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one.
What is the SMILES notation for 4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one?
The canonical SMILES for 4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one is Cc1nc(-c2cc(=O)oc3ccccc23)no1.
What is the InChIKey of 4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one?
The InChIKey is GXHCXGRJKRQZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c1-7-13-12(14-17-7)9-6-11(15)16-10-5-3-2-4-8(9)10/h2-6H,1H3.
What are the key properties of 4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one?
4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one has a molecular weight of 228.21 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,2,4-oxadiazol-3-yl)chromen-2-one is sourced from PubChem (CID 10561291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).