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

C12H11N3O3 — CID 136938573

IUPAC4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESC#CCNCc1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C12H11N3O3/c1-2-5-13-7-11-14-12(15-18-11)8-3-4-9(16)10(17)6-8/h1,3-4,6,13,16-17H,5,7H2
InChIKeyVHORNNAPIHECDH-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.87
Rot. Bonds4

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

4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (PubChem CID 136938573) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
PubChem CID136938573
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
SMILESC#CCNCc1nc(-c2ccc(O)c(O)c2)no1
InChIInChI=1S/C12H11N3O3/c1-2-5-13-7-11-14-12(15-18-11)8-3-4-9(16)10(17)6-8/h1,3-4,6,13,16-17H,5,7H2
InChIKeyVHORNNAPIHECDH-UHFFFAOYSA-N
XLogP0.87
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 78912899
4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889527
4-[5-(1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889543
N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-yn-1-amine
CID 79273565
N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 114015428
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
4-[5-(propylaminomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 135973748
N-[[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79786155
4-[5-[(4-aminopyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889011
4-[5-(propan-2-ylamino)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136938627
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzene-1,2-diol
CID 122189976
4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol
CID 54903566

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol (CID 136938573) is 4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is C#CCNCc1nc(-c2ccc(O)c(O)c2)no1.
What is the InChIKey of 4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
The InChIKey is VHORNNAPIHECDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-2-5-13-7-11-14-12(15-18-11)8-3-4-9(16)10(17)6-8/h1,3-4,6,13,16-17H,5,7H2.
What are the key properties of 4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol?
4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol has a molecular weight of 245.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 136938573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).