5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate

C14H11BClF4NO — CID 134908612

IUPAC5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate
SMILESC[n+]1oc(-c2ccccc2)c2cc(Cl)ccc21.F[B-](F)(F)F
InChIInChI=1S/C14H11ClNO.BF4/c1-16-13-8-7-11(15)9-12(13)14(17-16)10-5-3-2-4-6-10;2-1(3,4)5/h2-9H,1H3;/q+1;-1
InChIKeyBDNVJODIOCABFH-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.88
Rot. Bonds1

About 5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate

5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate (PubChem CID 134908612) has the molecular formula C14H11BClF4NO and a molecular weight of 331.51 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate
PubChem CID134908612
Molecular FormulaC14H11BClF4NO
Molecular Weight331.51 g/mol
Exact Mass331.06
IUPAC Name5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate
SMILESC[n+]1oc(-c2ccccc2)c2cc(Cl)ccc21.F[B-](F)(F)F
InChIInChI=1S/C14H11ClNO.BF4/c1-16-13-8-7-11(15)9-12(13)14(17-16)10-5-3-2-4-6-10;2-1(3,4)5/h2-9H,1H3;/q+1;-1
InChIKeyBDNVJODIOCABFH-UHFFFAOYSA-N
XLogP4.88
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate?
The IUPAC name of 5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate (CID 134908612) is 5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate.
What is the SMILES notation for 5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate?
The canonical SMILES for 5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate is C[n+]1oc(-c2ccccc2)c2cc(Cl)ccc21.F[B-](F)(F)F.
What is the InChIKey of 5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate?
The InChIKey is BDNVJODIOCABFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClNO.BF4/c1-16-13-8-7-11(15)9-12(13)14(17-16)10-5-3-2-4-6-10;2-1(3,4)5/h2-9H,1H3;/q+1;-1.
What are the key properties of 5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate?
5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate has a molecular weight of 331.51 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-phenyl-2,1-benzoxazol-1-ium tetrafluoroborate is sourced from PubChem (CID 134908612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).