5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol

C10H11N3O3 — CID 136993816

IUPAC5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
SMILESCc1cc(-c2noc(CN)n2)cc(O)c1O
InChIInChI=1S/C10H11N3O3/c1-5-2-6(3-7(14)9(5)15)10-12-8(4-11)16-13-10/h2-3,14-15H,4,11H2,1H3
InChIKeyCZDKPDZIJTXFMI-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.91
Rot. Bonds2

About 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol

5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol (PubChem CID 136993816) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
PubChem CID136993816
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
SMILESCc1cc(-c2noc(CN)n2)cc(O)c1O
InChIInChI=1S/C10H11N3O3/c1-5-2-6(3-7(14)9(5)15)10-12-8(4-11)16-13-10/h2-3,14-15H,4,11H2,1H3
InChIKeyCZDKPDZIJTXFMI-UHFFFAOYSA-N
XLogP0.91
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.91
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

2,6-Ditert-butyl-4-[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol;hydrochloride
CID 136179541
2,6-Dimethyl-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)phenol
CID 135516666
3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 172465554
3-(5-(Aminomethyl)-1,2,4-oxadiazol-3-yl)phenol hydrochloride
CID 132372570
1-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 2997323
4-(5-Difluoromethyl-1,2,4-oxadiazol-3-yl)-2,6-dimethylphenol
CID 135584221
3-[5-(Aminomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 28805527
3-[5-(Aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol
CID 115112789
3-[5-(Aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluorophenol
CID 117298189
3-[5-(Aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-5-methylphenol
CID 117319099
5-[5-(Aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylphenol
CID 117319100
3-[5-(Aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-5-methylphenol
CID 117319102

Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol?
The IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol (CID 136993816) is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol.
What is the SMILES notation for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol?
The canonical SMILES for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol is Cc1cc(-c2noc(CN)n2)cc(O)c1O.
What is the InChIKey of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol?
The InChIKey is CZDKPDZIJTXFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-5-2-6(3-7(14)9(5)15)10-12-8(4-11)16-13-10/h2-3,14-15H,4,11H2,1H3.
What are the key properties of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol?
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol has a molecular weight of 221.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol is sourced from PubChem (CID 136993816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).