2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile

C19H18BN3O5 — CID 140647218

IUPAC2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
SMILES[2H]C1([2H])OB(O)c2ccc(Oc3nc(OCCOC(C)C)c([N+]#[C-])cc3C#N)cc21
InChIInChI=1S/C19H18BN3O5/c1-12(2)25-6-7-26-19-17(22-3)9-13(10-21)18(23-19)28-15-4-5-16-14(8-15)11-27-20(16)24/h4-5,8-9,12,24H,6-7,11H2,1-2H3/i11D2
InChIKeyMXFMLGUXTSPLPC-ZWGOZCLVSA-N
MW381.19 g/mol
LogP2.32
Rot. Bonds7

About 2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile

2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile (PubChem CID 140647218) has the molecular formula C19H18BN3O5 and a molecular weight of 381.19 g/mol. Its IUPAC name is 2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
PubChem CID140647218
Molecular FormulaC19H18BN3O5
Molecular Weight381.19 g/mol
Exact Mass381.15
IUPAC Name2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
SMILES[2H]C1([2H])OB(O)c2ccc(Oc3nc(OCCOC(C)C)c([N+]#[C-])cc3C#N)cc21
InChIInChI=1S/C19H18BN3O5/c1-12(2)25-6-7-26-19-17(22-3)9-13(10-21)18(23-19)28-15-4-5-16-14(8-15)11-27-20(16)24/h4-5,8-9,12,24H,6-7,11H2,1-2H3/i11D2
InChIKeyMXFMLGUXTSPLPC-ZWGOZCLVSA-N
XLogP2.32
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile
CID 66726512
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile
CID 90113370
3-chloro-2-[(3-deuterio-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;methane
CID 160779305
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
CID 58080016
2-[[6-[4-[4-[4-[[6-(2-acetyloxyethoxy)-5-cyano-2-pyridinyl]oxy]-2-(hydroxymethyl)phenyl]-6-[4-[[6-(2-acetyloxyethoxy)-5-isocyano-2-pyridinyl]oxy]-2-(hydroxymethyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-(hydroxymethyl)phenoxy]-3-cyano-2-pyridinyl]oxy]ethyl acetate;2-[[6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]ethyl acetate
CID 159542786
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
CID 67439657
6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
CID 58080043
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58079982
5-[[5-chloro-6-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]pentan-2-one
CID 58079927
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-[2-methoxyethyl(methyl)amino]pyridine-3-carbonitrile
CID 67439874
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 68796062

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile (CID 140647218) is 2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile is [2H]C1([2H])OB(O)c2ccc(Oc3nc(OCCOC(C)C)c([N+]#[C-])cc3C#N)cc21.
What is the InChIKey of 2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The InChIKey is MXFMLGUXTSPLPC-ZWGOZCLVSA-N. The full InChI is InChI=1S/C19H18BN3O5/c1-12(2)25-6-7-26-19-17(22-3)9-13(10-21)18(23-19)28-15-4-5-16-14(8-15)11-27-20(16)24/h4-5,8-9,12,24H,6-7,11H2,1-2H3/i11D2.
What are the key properties of 2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile has a molecular weight of 381.19 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dideuterio-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 140647218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).