3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium

C15H16N2O6 — CID 71474891

IUPAC3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
SMILESCOc1cc(C2O[N+]([O-])=C3CCCC=C32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16N2O6/c1-21-13-7-10(12(16(18)19)8-14(13)22-2)15-9-5-3-4-6-11(9)17(20)23-15/h5,7-8,15H,3-4,6H2,1-2H3
InChIKeyYOHBYDDITRUPTL-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.66
Rot. Bonds4

About 3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium

3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium (PubChem CID 71474891) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
PubChem CID71474891
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
SMILESCOc1cc(C2O[N+]([O-])=C3CCCC=C32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16N2O6/c1-21-13-7-10(12(16(18)19)8-14(13)22-2)15-9-5-3-4-6-11(9)17(20)23-15/h5,7-8,15H,3-4,6H2,1-2H3
InChIKeyYOHBYDDITRUPTL-UHFFFAOYSA-N
XLogP2.66
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
The IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium (CID 71474891) is 3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium.
What is the SMILES notation for 3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
The canonical SMILES for 3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium is COc1cc(C2O[N+]([O-])=C3CCCC=C32)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
The InChIKey is YOHBYDDITRUPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-21-13-7-10(12(16(18)19)8-14(13)22-2)15-9-5-3-4-6-11(9)17(20)23-15/h5,7-8,15H,3-4,6H2,1-2H3.
What are the key properties of 3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium has a molecular weight of 320.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium is sourced from PubChem (CID 71474891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).