[2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate

C13H19BN2O4 — CID 68639948

IUPAC[2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate
SMILES[H]/N=c1\ccc(B2OC(C)(C)C(C)(C)O2)cn1OC(C)=O
InChIInChI=1S/C13H19BN2O4/c1-9(17)18-16-8-10(6-7-11(16)15)14-19-12(2,3)13(4,5)20-14/h6-8,15H,1-5H3/b15-11+
InChIKeyLMBYSHZTRBBLNM-RVDMUPIBSA-N
MW278.12 g/mol
LogP0.24
Rot. Bonds2

About [2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate

[2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate (PubChem CID 68639948) has the molecular formula C13H19BN2O4 and a molecular weight of 278.12 g/mol. Its IUPAC name is [2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate.

Molecular Properties

Compound Name[2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate
PubChem CID68639948
Molecular FormulaC13H19BN2O4
Molecular Weight278.12 g/mol
Exact Mass278.14
IUPAC Name[2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate
SMILES[H]/N=c1\ccc(B2OC(C)(C)C(C)(C)O2)cn1OC(C)=O
InChIInChI=1S/C13H19BN2O4/c1-9(17)18-16-8-10(6-7-11(16)15)14-19-12(2,3)13(4,5)20-14/h6-8,15H,1-5H3/b15-11+
InChIKeyLMBYSHZTRBBLNM-RVDMUPIBSA-N
XLogP0.24
TPSA73.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate?
The IUPAC name of [2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate (CID 68639948) is [2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate.
What is the SMILES notation for [2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate?
The canonical SMILES for [2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate is [H]/N=c1\ccc(B2OC(C)(C)C(C)(C)O2)cn1OC(C)=O.
What is the InChIKey of [2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate?
The InChIKey is LMBYSHZTRBBLNM-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H19BN2O4/c1-9(17)18-16-8-10(6-7-11(16)15)14-19-12(2,3)13(4,5)20-14/h6-8,15H,1-5H3/b15-11+.
What are the key properties of [2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate?
[2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate has a molecular weight of 278.12 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate is sourced from PubChem (CID 68639948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).