2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile

C11H11BClFN2O3 — CID 90461931

IUPAC2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESCC(N)(C#N)COc1c(F)cc2c(c1Cl)B(O)OC2
InChIInChI=1S/C11H11BClFN2O3/c1-11(16,4-15)5-18-10-7(14)2-6-3-19-12(17)8(6)9(10)13/h2,17H,3,5,16H2,1H3
InChIKeyLWSGBUSBIWCUMH-UHFFFAOYSA-N
MW284.48 g/mol
LogP0.32
Rot. Bonds3

About 2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile

2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (PubChem CID 90461931) has the molecular formula C11H11BClFN2O3 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
PubChem CID90461931
Molecular FormulaC11H11BClFN2O3
Molecular Weight284.48 g/mol
Exact Mass284.05
IUPAC Name2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESCC(N)(C#N)COc1c(F)cc2c(c1Cl)B(O)OC2
InChIInChI=1S/C11H11BClFN2O3/c1-11(16,4-15)5-18-10-7(14)2-6-3-19-12(17)8(6)9(10)13/h2,17H,3,5,16H2,1H3
InChIKeyLWSGBUSBIWCUMH-UHFFFAOYSA-N
XLogP0.32
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672971
(2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672986
(2R)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672985
(2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124673024
2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile
CID 154066075
2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 90458531
N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 86304691
2-amino-3-(2-bromo-4,5-difluorophenoxy)-2-methylpropanenitrile
CID 68621920
5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole
CID 142601937
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
CID 62099516

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (CID 90461931) is 2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is CC(N)(C#N)COc1c(F)cc2c(c1Cl)B(O)OC2.
What is the InChIKey of 2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The InChIKey is LWSGBUSBIWCUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BClFN2O3/c1-11(16,4-15)5-18-10-7(14)2-6-3-19-12(17)8(6)9(10)13/h2,17H,3,5,16H2,1H3.
What are the key properties of 2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile has a molecular weight of 284.48 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is sourced from PubChem (CID 90461931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).