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

C15H12BClN2O3 — CID 58079881

IUPAC3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
SMILES[2H]C1OB(O)c2c(C)cc(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21
InChIInChI=1S/C15H12BClN2O3/c1-8-4-11(5-10-7-21-16(20)14(8)10)22-15-12(17)6-13(18-3)9(2)19-15/h4-6,20H,7H2,1-2H3/i7D
InChIKeyMZFBSPXFSKXXOH-WHRKIXHSSA-N
MW315.54 g/mol
LogP2.91
Rot. Bonds2

About 3-chloro-2-[(3-deuterio-1-hydroxy-7-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 (PubChem CID 58079881) has the molecular formula C15H12BClN2O3 and a molecular weight of 315.54 g/mol. Its IUPAC name is 3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine.

Molecular Properties

Compound Name3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
PubChem CID58079881
Molecular FormulaC15H12BClN2O3
Molecular Weight315.54 g/mol
Exact Mass315.07
IUPAC Name3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
SMILES[2H]C1OB(O)c2c(C)cc(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21
InChIInChI=1S/C15H12BClN2O3/c1-8-4-11(5-10-7-21-16(20)14(8)10)22-15-12(17)6-13(18-3)9(2)19-15/h4-6,20H,7H2,1-2H3/i7D
InChIKeyMZFBSPXFSKXXOH-WHRKIXHSSA-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 ≤ 500315.54
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 3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
The IUPAC name of 3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine (CID 58079881) is 3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine.
What is the SMILES notation for 3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
The canonical SMILES for 3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine is [2H]C1OB(O)c2c(C)cc(Oc3nc(C)c([N+]#[C-])cc3Cl)cc21.
What is the InChIKey of 3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?
The InChIKey is MZFBSPXFSKXXOH-WHRKIXHSSA-N. The full InChI is InChI=1S/C15H12BClN2O3/c1-8-4-11(5-10-7-21-16(20)14(8)10)22-15-12(17)6-13(18-3)9(2)19-15/h4-6,20H,7H2,1-2H3/i7D.
What are the key properties of 3-chloro-2-[(3-deuterio-1-hydroxy-7-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 has a molecular weight of 315.54 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 3-chloro-2-[(3-deuterio-1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine is sourced from PubChem (CID 58079881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).