3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine

C15H12BClN2O3 — CID 58079982

IUPAC3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
SMILES[2H]C1([2H])OB(O)c2cc(C)c(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21
InChIInChI=1S/C15H12BClN2O3/c1-8-4-11-10(7-21-16(11)20)5-14(8)22-15-12(17)6-13(18-3)9(2)19-15/h4-6,20H,7H2,1-2H3/i7D2
InChIKeyXIOMVHYIGGZMKN-RJSZUWSASA-N
MW316.55 g/mol
LogP2.91
Rot. Bonds2

About 3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine

3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine (PubChem CID 58079982) has the molecular formula C15H12BClN2O3 and a molecular weight of 316.55 g/mol. Its IUPAC name is 3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine.

Molecular Properties

Compound Name3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
PubChem CID58079982
Molecular FormulaC15H12BClN2O3
Molecular Weight316.55 g/mol
Exact Mass316.08
IUPAC Name3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
SMILES[2H]C1([2H])OB(O)c2cc(C)c(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21
InChIInChI=1S/C15H12BClN2O3/c1-8-4-11-10(7-21-16(11)20)5-14(8)22-15-12(17)6-13(18-3)9(2)19-15/h4-6,20H,7H2,1-2H3/i7D2
InChIKeyXIOMVHYIGGZMKN-RJSZUWSASA-N
XLogP2.91
TPSA55.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 52.91
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'}

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Related Compounds

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-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
3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole
CID 58079984
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
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
4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine
CID 58079940
3-deuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-3H-2,1-benzoxaborole
CID 58080005
3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-6-methyl-2,1-benzoxaborole;3,3-dideuterio-1-hydroxy-5-(4-isocyano-3,5-dimethylphenoxy)-7-methyl-2,1-benzoxaborole;3,3-dideuterio-5-(4-isocyano-3,5-dimethylphenoxy)-1,4-dimethyl-2,1-benzoxaborole
CID 159266284
2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3,6-dimethylpyridine
CID 58079907
3-deuterio-5-(4-isocyano-2,5-dimethylphenoxy)-1,6-dimethyl-3H-2,1-benzoxaborole
CID 159140365
1-hydroxy-5-(4-isocyano-2,5-dimethylphenoxy)-3,6-dimethyl-3H-2,1-benzoxaborole
CID 58079950

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
The IUPAC name of 3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine (CID 58079982) is 3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine.
What is the SMILES notation for 3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
The canonical SMILES for 3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine is [2H]C1([2H])OB(O)c2cc(C)c(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21.
What is the InChIKey of 3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
The InChIKey is XIOMVHYIGGZMKN-RJSZUWSASA-N. The full InChI is InChI=1S/C15H12BClN2O3/c1-8-4-11-10(7-21-16(11)20)5-14(8)22-15-12(17)6-13(18-3)9(2)19-15/h4-6,20H,7H2,1-2H3/i7D2.
What are the key properties of 3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine has a molecular weight of 316.55 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,3-dideuterio-1-hydroxy-6-methyl-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine is sourced from PubChem (CID 58079982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).