N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide

C12H17BN2O3 — CID 163343031

IUPACN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide
SMILESCC1(C)OB(c2cncc(NC=O)c2)OC1(C)C
InChIInChI=1S/C12H17BN2O3/c1-11(2)12(3,4)18-13(17-11)9-5-10(15-8-16)7-14-6-9/h5-8H,1-4H3,(H,15,16)
InChIKeyDSCKNTMASVYNPE-UHFFFAOYSA-N
MW248.09 g/mol
LogP0.95
Rot. Bonds3

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

N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide (PubChem CID 163343031) has the molecular formula C12H17BN2O3 and a molecular weight of 248.09 g/mol. Its IUPAC name is N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide.

Molecular Properties

Compound NameN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide
PubChem CID163343031
Molecular FormulaC12H17BN2O3
Molecular Weight248.09 g/mol
Exact Mass248.13
IUPAC NameN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide
SMILESCC1(C)OB(c2cncc(NC=O)c2)OC1(C)C
InChIInChI=1S/C12H17BN2O3/c1-11(2)12(3,4)18-13(17-11)9-5-10(15-8-16)7-14-6-9/h5-8H,1-4H3,(H,15,16)
InChIKeyDSCKNTMASVYNPE-UHFFFAOYSA-N
XLogP0.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide?
The IUPAC name of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide (CID 163343031) is N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide.
What is the SMILES notation for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide?
The canonical SMILES for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide is CC1(C)OB(c2cncc(NC=O)c2)OC1(C)C.
What is the InChIKey of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide?
The InChIKey is DSCKNTMASVYNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O3/c1-11(2)12(3,4)18-13(17-11)9-5-10(15-8-16)7-14-6-9/h5-8H,1-4H3,(H,15,16).
What are the key properties of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide?
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide has a molecular weight of 248.09 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide is sourced from PubChem (CID 163343031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).