CID 145224151

C11H12BN3O — CID 145224151

IUPAC—
SMILES[B]c1cnc(NC2CCOCC2)c(C#N)c1
InChIInChI=1S/C11H12BN3O/c12-9-5-8(6-13)11(14-7-9)15-10-1-3-16-4-2-10/h5,7,10H,1-4H2,(H,14,15)
InChIKeyGSZQSFDGBUOEBD-UHFFFAOYSA-N
MW213.05 g/mol
LogP0.34
Rot. Bonds2

About CID 145224151

CID 145224151 (PubChem CID 145224151) has the molecular formula C11H12BN3O and a molecular weight of 213.05 g/mol.

Molecular Properties

Compound NameCID 145224151
PubChem CID145224151
Molecular FormulaC11H12BN3O
Molecular Weight213.05 g/mol
Exact Mass213.11
IUPAC Name—
SMILES[B]c1cnc(NC2CCOCC2)c(C#N)c1
InChIInChI=1S/C11H12BN3O/c12-9-5-8(6-13)11(14-7-9)15-10-1-3-16-4-2-10/h5,7,10H,1-4H2,(H,14,15)
InChIKeyGSZQSFDGBUOEBD-UHFFFAOYSA-N
XLogP0.34
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.05
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 CID 145224151?
The IUPAC name of CID 145224151 (CID 145224151) is not available.
What is the SMILES notation for CID 145224151?
The canonical SMILES for CID 145224151 is [B]c1cnc(NC2CCOCC2)c(C#N)c1.
What is the InChIKey of CID 145224151?
The InChIKey is GSZQSFDGBUOEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BN3O/c12-9-5-8(6-13)11(14-7-9)15-10-1-3-16-4-2-10/h5,7,10H,1-4H2,(H,14,15).
What are the key properties of CID 145224151?
CID 145224151 has a molecular weight of 213.05 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145224151 is sourced from PubChem (CID 145224151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).