2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one

C16H11N3O5 — CID 170027727

IUPAC2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one
SMILESO=C1CC(O)(O)Oc2ccc(-c3nc(-c4cccnc4)no3)cc21
InChIInChI=1S/C16H11N3O5/c20-12-7-16(21,22)23-13-4-3-9(6-11(12)13)15-18-14(19-24-15)10-2-1-5-17-8-10/h1-6,8,21-22H,7H2
InChIKeyLRVKCFCOEFXEAM-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.40
Rot. Bonds2

About 2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one

2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one (PubChem CID 170027727) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one
PubChem CID170027727
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one
SMILESO=C1CC(O)(O)Oc2ccc(-c3nc(-c4cccnc4)no3)cc21
InChIInChI=1S/C16H11N3O5/c20-12-7-16(21,22)23-13-4-3-9(6-11(12)13)15-18-14(19-24-15)10-2-1-5-17-8-10/h1-6,8,21-22H,7H2
InChIKeyLRVKCFCOEFXEAM-UHFFFAOYSA-N
XLogP1.40
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-1-benzofuran-2-one
CID 161188406
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CID 54924255
6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-benzoxazole
CID 44545184
4-[5-(2,2-diethyl-4-oxo-3H-chromen-6-yl)-1,2,4-oxadiazol-3-yl]pyridine-2-sulfinic acid
CID 170935976
2-nitro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 67026095
5-(5-bromo-3-pyridinyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 59758751
3-(4-methylphenyl)-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527948
5-(2,4-dichlorophenyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 699599
5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
CID 68740998
[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]methanamine
CID 114324869
5-(3-piperazin-1-ylphenyl)-3-pyridin-3-yl-1,2,4-oxadiazole;dihydrochloride
CID 67345132
1-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidine-3-carboxylic acid
CID 56770155

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one?
The IUPAC name of 2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one (CID 170027727) is 2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one.
What is the SMILES notation for 2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one?
The canonical SMILES for 2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one is O=C1CC(O)(O)Oc2ccc(-c3nc(-c4cccnc4)no3)cc21.
What is the InChIKey of 2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one?
The InChIKey is LRVKCFCOEFXEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c20-12-7-16(21,22)23-13-4-3-9(6-11(12)13)15-18-14(19-24-15)10-2-1-5-17-8-10/h1-6,8,21-22H,7H2.
What are the key properties of 2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one?
2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one has a molecular weight of 325.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-6-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-3H-chromen-4-one is sourced from PubChem (CID 170027727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).