lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide

C15H24BLiN2O3 — CID 56737696

IUPAClithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide
SMILESCC(C)O[B-](OC(C)C)(OC(C)C)c1ccc(C#N)cn1.[Li+]
InChIInChI=1S/C15H24BN2O3.Li/c1-11(2)19-16(20-12(3)4,21-13(5)6)15-8-7-14(9-17)10-18-15;/h7-8,10-13H,1-6H3;/q-1;+1
InChIKeyLDYRNEDPIZYLJR-UHFFFAOYSA-N
MW298.12 g/mol
LogP-0.62
Rot. Bonds7

About lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide

lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide (PubChem CID 56737696) has the molecular formula C15H24BLiN2O3 and a molecular weight of 298.12 g/mol. Its IUPAC name is lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide.

Molecular Properties

Compound Namelithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide
PubChem CID56737696
Molecular FormulaC15H24BLiN2O3
Molecular Weight298.12 g/mol
Exact Mass298.20
IUPAC Namelithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide
SMILESCC(C)O[B-](OC(C)C)(OC(C)C)c1ccc(C#N)cn1.[Li+]
InChIInChI=1S/C15H24BN2O3.Li/c1-11(2)19-16(20-12(3)4,21-13(5)6)15-8-7-14(9-17)10-18-15;/h7-8,10-13H,1-6H3;/q-1;+1
InChIKeyLDYRNEDPIZYLJR-UHFFFAOYSA-N
XLogP-0.62
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide?
The IUPAC name of lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide (CID 56737696) is lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide.
What is the SMILES notation for lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide?
The canonical SMILES for lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide is CC(C)O[B-](OC(C)C)(OC(C)C)c1ccc(C#N)cn1.[Li+].
What is the InChIKey of lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide?
The InChIKey is LDYRNEDPIZYLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BN2O3.Li/c1-11(2)19-16(20-12(3)4,21-13(5)6)15-8-7-14(9-17)10-18-15;/h7-8,10-13H,1-6H3;/q-1;+1.
What are the key properties of lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide?
lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide has a molecular weight of 298.12 g/mol, XLogP of -0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (5-cyano-2-pyridinyl)-tri(propan-2-yloxy)boranuide is sourced from PubChem (CID 56737696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).