4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one

C14H12N4O5 — CID 3083806

IUPAC4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one
SMILESNc1ccc(C(=O)O)c(O)c1.O=c1[nH]nc(-c2ccncc2)o1
InChIInChI=1S/C7H5N3O2.C7H7NO3/c11-7-10-9-6(12-7)5-1-3-8-4-2-5;8-4-1-2-5(7(10)11)6(9)3-4/h1-4H,(H,10,11);1-3,9H,8H2,(H,10,11)
InChIKeyJEESEUTVYFCIFM-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.10
Rot. Bonds2

About 4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one

4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one (PubChem CID 3083806) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one
PubChem CID3083806
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one
SMILESNc1ccc(C(=O)O)c(O)c1.O=c1[nH]nc(-c2ccncc2)o1
InChIInChI=1S/C7H5N3O2.C7H7NO3/c11-7-10-9-6(12-7)5-1-3-8-4-2-5;8-4-1-2-5(7(10)11)6(9)3-4/h1-4H,(H,10,11);1-3,9H,8H2,(H,10,11)
InChIKeyJEESEUTVYFCIFM-UHFFFAOYSA-N
XLogP1.10
TPSA155.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one (CID 3083806) is 4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one is Nc1ccc(C(=O)O)c(O)c1.O=c1[nH]nc(-c2ccncc2)o1.
What is the InChIKey of 4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one?
The InChIKey is JEESEUTVYFCIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2.C7H7NO3/c11-7-10-9-6(12-7)5-1-3-8-4-2-5;8-4-1-2-5(7(10)11)6(9)3-4/h1-4H,(H,10,11);1-3,9H,8H2,(H,10,11).
What are the key properties of 4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one?
4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one has a molecular weight of 316.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-hydroxybenzoic acid;5-pyridin-4-yl-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 3083806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).