2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium

C17H15ClFNO2 — CID 19031316

IUPAC2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium
SMILESCC1(C)C=C(c2cccc[n+]2[O-])c2cc(F)c(Cl)cc2OC1
InChIInChI=1S/C17H15ClFNO2/c1-17(2)9-12(15-5-3-4-6-20(15)21)11-7-14(19)13(18)8-16(11)22-10-17/h3-9H,10H2,1-2H3
InChIKeyXIEOJODGTWXOBF-UHFFFAOYSA-N
MW319.76 g/mol
LogP3.96
Rot. Bonds1

About 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium

2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium (PubChem CID 19031316) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium
PubChem CID19031316
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Name2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium
SMILESCC1(C)C=C(c2cccc[n+]2[O-])c2cc(F)c(Cl)cc2OC1
InChIInChI=1S/C17H15ClFNO2/c1-17(2)9-12(15-5-3-4-6-20(15)21)11-7-14(19)13(18)8-16(11)22-10-17/h3-9H,10H2,1-2H3
InChIKeyXIEOJODGTWXOBF-UHFFFAOYSA-N
XLogP3.96
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium?
The IUPAC name of 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium (CID 19031316) is 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium is CC1(C)C=C(c2cccc[n+]2[O-])c2cc(F)c(Cl)cc2OC1.
What is the InChIKey of 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium?
The InChIKey is XIEOJODGTWXOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO2/c1-17(2)9-12(15-5-3-4-6-20(15)21)11-7-14(19)13(18)8-16(11)22-10-17/h3-9H,10H2,1-2H3.
What are the key properties of 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium?
2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium has a molecular weight of 319.76 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 19031316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).