5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol

C17H14ClN3O6 — CID 87244459

IUPAC5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol
SMILESCc1c(C)c(C)[n+]([O-])c(Cl)c1-c1nc(-c2cc(O)c(O)c([N+](=O)[O-])c2)co1
InChIInChI=1S/C17H14ClN3O6/c1-7-8(2)14(16(18)20(24)9(7)3)17-19-11(6-27-17)10-4-12(21(25)26)15(23)13(22)5-10/h4-6,22-23H,1-3H3
InChIKeyNIILKWWWHGPCSB-UHFFFAOYSA-N
MW391.77 g/mol
LogP3.54
Rot. Bonds3

About 5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol

5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol (PubChem CID 87244459) has the molecular formula C17H14ClN3O6 and a molecular weight of 391.77 g/mol. Its IUPAC name is 5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol
PubChem CID87244459
Molecular FormulaC17H14ClN3O6
Molecular Weight391.77 g/mol
Exact Mass391.06
IUPAC Name5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol
SMILESCc1c(C)c(C)[n+]([O-])c(Cl)c1-c1nc(-c2cc(O)c(O)c([N+](=O)[O-])c2)co1
InChIInChI=1S/C17H14ClN3O6/c1-7-8(2)14(16(18)20(24)9(7)3)17-19-11(6-27-17)10-4-12(21(25)26)15(23)13(22)5-10/h4-6,22-23H,1-3H3
InChIKeyNIILKWWWHGPCSB-UHFFFAOYSA-N
XLogP3.54
TPSA136.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol (CID 87244459) is 5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol is Cc1c(C)c(C)[n+]([O-])c(Cl)c1-c1nc(-c2cc(O)c(O)c([N+](=O)[O-])c2)co1.
What is the InChIKey of 5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is NIILKWWWHGPCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O6/c1-7-8(2)14(16(18)20(24)9(7)3)17-19-11(6-27-17)10-4-12(21(25)26)15(23)13(22)5-10/h4-6,22-23H,1-3H3.
What are the key properties of 5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol?
5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 391.77 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 87244459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).