3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one

C17H9BrN2O3 — CID 651604

IUPAC3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C17H9BrN2O3/c18-12-6-3-5-11(8-12)15-19-20-16(23-15)13-9-10-4-1-2-7-14(10)22-17(13)21/h1-9H
InChIKeyLIXGJKMGQNZIHA-UHFFFAOYSA-N
MW369.17 g/mol
LogP4.27
Rot. Bonds2

About 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one

3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 651604) has the molecular formula C17H9BrN2O3 and a molecular weight of 369.17 g/mol. Its IUPAC name is 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
PubChem CID651604
Molecular FormulaC17H9BrN2O3
Molecular Weight369.17 g/mol
Exact Mass367.98
IUPAC Name3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C17H9BrN2O3/c18-12-6-3-5-11(8-12)15-19-20-16(23-15)13-9-10-4-1-2-7-14(10)22-17(13)21/h1-9H
InChIKeyLIXGJKMGQNZIHA-UHFFFAOYSA-N
XLogP4.27
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 54.27
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 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 651604) is 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nnc(-c2cccc(Br)c2)o1.
What is the InChIKey of 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The InChIKey is LIXGJKMGQNZIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN2O3/c18-12-6-3-5-11(8-12)15-19-20-16(23-15)13-9-10-4-1-2-7-14(10)22-17(13)21/h1-9H.
What are the key properties of 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 369.17 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 651604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).