(4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane

C10H13B2FN2O5 — CID 71244216

IUPAC(4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane
SMILESCOB(OC)c1cc(F)c(B(OC)OC)c2nonc12
InChIInChI=1S/C10H13B2FN2O5/c1-16-11(17-2)6-5-7(13)8(12(18-3)19-4)10-9(6)14-20-15-10/h5H,1-4H3
InChIKeyLWXNUYZBOCQPRZ-UHFFFAOYSA-N
MW281.85 g/mol
LogP-0.66
Rot. Bonds6

About (4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane

(4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane (PubChem CID 71244216) has the molecular formula C10H13B2FN2O5 and a molecular weight of 281.85 g/mol. Its IUPAC name is (4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane.

Molecular Properties

Compound Name(4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane
PubChem CID71244216
Molecular FormulaC10H13B2FN2O5
Molecular Weight281.85 g/mol
Exact Mass282.10
IUPAC Name(4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane
SMILESCOB(OC)c1cc(F)c(B(OC)OC)c2nonc12
InChIInChI=1S/C10H13B2FN2O5/c1-16-11(17-2)6-5-7(13)8(12(18-3)19-4)10-9(6)14-20-15-10/h5H,1-4H3
InChIKeyLWXNUYZBOCQPRZ-UHFFFAOYSA-N
XLogP-0.66
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.85
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzo[C][1,2,5]Oxadiazole-5-Boronic Acid
CID 4672597
B-2,1,3-Benzoxadiazol-4-ylboronic acid
CID 21186805
4-Fluoro-2,1,3-benzoxadiazole
CID 4607136
5-Fluoro-2,1,3-benzoxadiazole
CID 22905795
5,6-Difluoro-2,1,3-benzoxadiazole
CID 45090619
4,6-Difluorobenzo[c][1,2,5]oxadiazole
CID 178884169
4,5,6-Trifluorobenzo[c][1,2,5]oxadiazole
CID 178884174
(4-Borono-5-fluoro-2,1,3-benzothiadiazol-7-yl)boronic acid
CID 71242175
(4-Dimethoxyboranyl-5-fluoro-2,1,3-benzothiadiazol-7-yl)-dimethylborane
CID 71242176
4,7-Bis(1,3,2-dioxaborinan-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 71242177
(4-Dimethoxyboranyl-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)-dimethylborane
CID 71242199
(4-Borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid
CID 71242200

Frequently Asked Questions

What is the IUPAC name of (4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane?
The IUPAC name of (4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane (CID 71244216) is (4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane.
What is the SMILES notation for (4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane?
The canonical SMILES for (4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane is COB(OC)c1cc(F)c(B(OC)OC)c2nonc12.
What is the InChIKey of (4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane?
The InChIKey is LWXNUYZBOCQPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13B2FN2O5/c1-16-11(17-2)6-5-7(13)8(12(18-3)19-4)10-9(6)14-20-15-10/h5H,1-4H3.
What are the key properties of (4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane?
(4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane has a molecular weight of 281.85 g/mol, XLogP of -0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dimethoxyboranyl-5-fluoro-2,1,3-benzoxadiazol-7-yl)-dimethoxyborane is sourced from PubChem (CID 71244216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).