3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol

C9H6ClFN2O3 — CID 137011505

IUPAC3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol
SMILESNc1cc(-c2c(O)c(O)cc(Cl)c2F)on1
InChIInChI=1S/C9H6ClFN2O3/c10-3-1-4(14)9(15)7(8(3)11)5-2-6(12)13-16-5/h1-2,14-15H,(H2,12,13)
InChIKeyQWDKBRYMNNFHNB-UHFFFAOYSA-N
MW244.61 g/mol
LogP2.13
Rot. Bonds1

About 3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol

3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol (PubChem CID 137011505) has the molecular formula C9H6ClFN2O3 and a molecular weight of 244.61 g/mol. Its IUPAC name is 3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol
PubChem CID137011505
Molecular FormulaC9H6ClFN2O3
Molecular Weight244.61 g/mol
Exact Mass244.01
IUPAC Name3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol
SMILESNc1cc(-c2c(O)c(O)cc(Cl)c2F)on1
InChIInChI=1S/C9H6ClFN2O3/c10-3-1-4(14)9(15)7(8(3)11)5-2-6(12)13-16-5/h1-2,14-15H,(H2,12,13)
InChIKeyQWDKBRYMNNFHNB-UHFFFAOYSA-N
XLogP2.13
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.61
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(3-amino-1,2-oxazol-5-yl)-5-bromo-4-fluorobenzene-1,2-diol
CID 136968361
3-(3-amino-1,2-oxazol-5-yl)-2,4-difluorophenol
CID 117302447
5-(6-chloro-2-fluoro-3-methylphenyl)-1,2-oxazol-3-amine
CID 117325876
2-(3-amino-1,2-oxazol-5-yl)-3-fluoro-6-methylphenol
CID 136998720
2-(3-amino-1,2-oxazol-5-yl)-4-bromo-3-fluorophenol
CID 136932435
4-(3-amino-1,2-oxazol-5-yl)-2,3-difluorophenol
CID 137013055
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136932487
5-(2,5-dichlorophenyl)-1,2-oxazol-3-amine
CID 66198012
5-(3-chloro-2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-amine
CID 117358478
2-(3-amino-1,2-oxazol-5-yl)-3-fluoro-6-methoxyphenol
CID 136968457
2-(3-amino-1,2-oxazol-5-yl)-5-chloro-6-methoxy-3-methylphenol
CID 136942364
5-(5-bromo-2-chloro-4-fluorophenyl)-1,2-oxazol-3-amine
CID 117471036

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol?
The IUPAC name of 3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol (CID 137011505) is 3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol.
What is the SMILES notation for 3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol?
The canonical SMILES for 3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol is Nc1cc(-c2c(O)c(O)cc(Cl)c2F)on1.
What is the InChIKey of 3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol?
The InChIKey is QWDKBRYMNNFHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2O3/c10-3-1-4(14)9(15)7(8(3)11)5-2-6(12)13-16-5/h1-2,14-15H,(H2,12,13).
What are the key properties of 3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol?
3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol has a molecular weight of 244.61 g/mol, XLogP of 2.13, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,2-oxazol-5-yl)-5-chloro-4-fluorobenzene-1,2-diol is sourced from PubChem (CID 137011505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).