1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C15H17BClNO2 — CID 121231084

IUPAC1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCC1(C)OB(c2ccc3c(Cl)nccc3c2)OC1(C)C
InChIInChI=1S/C15H17BClNO2/c1-14(2)15(3,4)20-16(19-14)11-5-6-12-10(9-11)7-8-18-13(12)17/h5-9H,1-4H3
InChIKeyFZAXJTODJAPVDY-UHFFFAOYSA-N
MW289.57 g/mol
LogP3.19
Rot. Bonds1

About 1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 121231084) has the molecular formula C15H17BClNO2 and a molecular weight of 289.57 g/mol. Its IUPAC name is 1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID121231084
Molecular FormulaC15H17BClNO2
Molecular Weight289.57 g/mol
Exact Mass289.10
IUPAC Name1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCC1(C)OB(c2ccc3c(Cl)nccc3c2)OC1(C)C
InChIInChI=1S/C15H17BClNO2/c1-14(2)15(3,4)20-16(19-14)11-5-6-12-10(9-11)7-8-18-13(12)17/h5-9H,1-4H3
InChIKeyFZAXJTODJAPVDY-UHFFFAOYSA-N
XLogP3.19
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 121231084) is 1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is CC1(C)OB(c2ccc3c(Cl)nccc3c2)OC1(C)C.
What is the InChIKey of 1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is FZAXJTODJAPVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BClNO2/c1-14(2)15(3,4)20-16(19-14)11-5-6-12-10(9-11)7-8-18-13(12)17/h5-9H,1-4H3.
What are the key properties of 1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 289.57 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 121231084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).