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

C15H12BClN2O3 — CID 58079940

IUPAC4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine
SMILES[C-]#[N+]c1c(Cl)cc(Oc2cc3c(cc2C)B(O)OC3)nc1C
InChIInChI=1S/C15H12BClN2O3/c1-8-4-11-10(7-21-16(11)20)5-13(8)22-14-6-12(17)15(18-3)9(2)19-14/h4-6,20H,7H2,1-2H3
InChIKeyUDRFTKRFUODEPY-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.91
Rot. Bonds2

About 4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine

4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine (PubChem CID 58079940) has the molecular formula C15H12BClN2O3 and a molecular weight of 314.54 g/mol. Its IUPAC name is 4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine.

Molecular Properties

Compound Name4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine
PubChem CID58079940
Molecular FormulaC15H12BClN2O3
Molecular Weight314.54 g/mol
Exact Mass314.06
IUPAC Name4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine
SMILES[C-]#[N+]c1c(Cl)cc(Oc2cc3c(cc2C)B(O)OC3)nc1C
InChIInChI=1S/C15H12BClN2O3/c1-8-4-11-10(7-21-16(11)20)5-13(8)22-14-6-12(17)15(18-3)9(2)19-14/h4-6,20H,7H2,1-2H3
InChIKeyUDRFTKRFUODEPY-UHFFFAOYSA-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 ≤ 500314.54
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine?
The IUPAC name of 4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine (CID 58079940) is 4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine.
What is the SMILES notation for 4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine?
The canonical SMILES for 4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine is [C-]#[N+]c1c(Cl)cc(Oc2cc3c(cc2C)B(O)OC3)nc1C.
What is the InChIKey of 4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine?
The InChIKey is UDRFTKRFUODEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BClN2O3/c1-8-4-11-10(7-21-16(11)20)5-13(8)22-14-6-12(17)15(18-3)9(2)19-14/h4-6,20H,7H2,1-2H3.
What are the key properties of 4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine?
4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine has a molecular weight of 314.54 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 4-chloro-6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine is sourced from PubChem (CID 58079940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).