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

C11H12BClN2O3 — CID 90461201

IUPAC2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESCC(N)(C#N)COc1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H12BClN2O3/c1-11(15,5-14)6-17-10-3-8-7(2-9(10)13)4-18-12(8)16/h2-3,16H,4,6,15H2,1H3
InChIKeyCQNBVPMLCZPOGP-UHFFFAOYSA-N
MW266.49 g/mol
LogP0.18
Rot. Bonds3

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

2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (PubChem CID 90461201) has the molecular formula C11H12BClN2O3 and a molecular weight of 266.49 g/mol. Its IUPAC name is 2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
PubChem CID90461201
Molecular FormulaC11H12BClN2O3
Molecular Weight266.49 g/mol
Exact Mass266.06
IUPAC Name2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
SMILESCC(N)(C#N)COc1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H12BClN2O3/c1-11(15,5-14)6-17-10-3-8-7(2-9(10)13)4-18-12(8)16/h2-3,16H,4,6,15H2,1H3
InChIKeyCQNBVPMLCZPOGP-UHFFFAOYSA-N
XLogP0.18
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.49
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile (CID 90461201) is 2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is CC(N)(C#N)COc1cc2c(cc1Cl)COB2O.
What is the InChIKey of 2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
The InChIKey is CQNBVPMLCZPOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BClN2O3/c1-11(15,5-14)6-17-10-3-8-7(2-9(10)13)4-18-12(8)16/h2-3,16H,4,6,15H2,1H3.
What are the key properties of 2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile?
2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile has a molecular weight of 266.49 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile is sourced from PubChem (CID 90461201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).