4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

C15H13N3O3 — CID 136888836

IUPAC4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESNC(c1ccccc1)c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C15H13N3O3/c16-13(9-4-2-1-3-5-9)15-17-14(18-21-15)10-6-7-11(19)12(20)8-10/h1-8,13,19-20H,16H2
InChIKeyVPIDYYOZTAHAEN-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.20
Rot. Bonds3

About 4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol

4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136888836) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136888836
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESNC(c1ccccc1)c1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C15H13N3O3/c16-13(9-4-2-1-3-5-9)15-17-14(18-21-15)10-6-7-11(19)12(20)8-10/h1-8,13,19-20H,16H2
InChIKeyVPIDYYOZTAHAEN-UHFFFAOYSA-N
XLogP2.20
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832497
(R)-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 93025431
(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002
(R)-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 106847418
4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889543
[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 66425589
phenyl-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 43109480
(R)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832490
(S)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832487
(S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898777
(S)-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832620
(S)-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898630

Frequently Asked Questions

What is the IUPAC name of 4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136888836) is 4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is NC(c1ccccc1)c1nc(-c2ccc(O)c(O)c2)no1.
What is the InChIKey of 4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is VPIDYYOZTAHAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c16-13(9-4-2-1-3-5-9)15-17-14(18-21-15)10-6-7-11(19)12(20)8-10/h1-8,13,19-20H,16H2.
What are the key properties of 4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 283.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136888836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).