2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine

C16H15BN2O3 — CID 58079907

IUPAC2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine
SMILES[C-]#[N+]c1cc(C)c(Oc2cc(C)c3c(c2)COB3O)nc1C
InChIInChI=1S/C16H15BN2O3/c1-9-5-13(7-12-8-21-17(20)15(9)12)22-16-10(2)6-14(18-4)11(3)19-16/h5-7,20H,8H2,1-3H3
InChIKeyHZQKOYWTVMIYMH-UHFFFAOYSA-N
MW294.12 g/mol
LogP2.57
Rot. Bonds2

About 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine

2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine (PubChem CID 58079907) has the molecular formula C16H15BN2O3 and a molecular weight of 294.12 g/mol. Its IUPAC name is 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine.

Molecular Properties

Compound Name2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine
PubChem CID58079907
Molecular FormulaC16H15BN2O3
Molecular Weight294.12 g/mol
Exact Mass294.12
IUPAC Name2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine
SMILES[C-]#[N+]c1cc(C)c(Oc2cc(C)c3c(c2)COB3O)nc1C
InChIInChI=1S/C16H15BN2O3/c1-9-5-13(7-12-8-21-17(20)15(9)12)22-16-10(2)6-14(18-4)11(3)19-16/h5-7,20H,8H2,1-3H3
InChIKeyHZQKOYWTVMIYMH-UHFFFAOYSA-N
XLogP2.57
TPSA55.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.12
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine with MolForge

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Related Compounds

3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58079881
3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 158646718
3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58080000
3-chloro-2-[(3-deuterio-1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 158646716
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole
CID 158664119
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
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
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
1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole
CID 130120936
3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
CID 58079982
2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane
CID 160965477
N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-isocyano-N,4-dimethylpyridin-2-amine
CID 58333218

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine?
The IUPAC name of 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine (CID 58079907) is 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine.
What is the SMILES notation for 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine?
The canonical SMILES for 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine is [C-]#[N+]c1cc(C)c(Oc2cc(C)c3c(c2)COB3O)nc1C.
What is the InChIKey of 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine?
The InChIKey is HZQKOYWTVMIYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BN2O3/c1-9-5-13(7-12-8-21-17(20)15(9)12)22-16-10(2)6-14(18-4)11(3)19-16/h5-7,20H,8H2,1-3H3.
What are the key properties of 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine?
2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine has a molecular weight of 294.12 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine is sourced from PubChem (CID 58079907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).