CID 149338309

C13H15BN2O — CID 149338309

IUPAC—
SMILES[B]n1c(C)nc2c(C(C)(C)C)cccc2c1=O
InChIInChI=1S/C13H15BN2O/c1-8-15-11-9(12(17)16(8)14)6-5-7-10(11)13(2,3)4/h5-7H,1-4H3
InChIKeyIEOJPQIFCLDQSN-UHFFFAOYSA-N
MW226.09 g/mol
LogP1.93
Rot. Bonds

About CID 149338309

CID 149338309 (PubChem CID 149338309) has the molecular formula C13H15BN2O and a molecular weight of 226.09 g/mol.

Molecular Properties

Compound NameCID 149338309
PubChem CID149338309
Molecular FormulaC13H15BN2O
Molecular Weight226.09 g/mol
Exact Mass226.13
IUPAC Name—
SMILES[B]n1c(C)nc2c(C(C)(C)C)cccc2c1=O
InChIInChI=1S/C13H15BN2O/c1-8-15-11-9(12(17)16(8)14)6-5-7-10(11)13(2,3)4/h5-7H,1-4H3
InChIKeyIEOJPQIFCLDQSN-UHFFFAOYSA-N
XLogP1.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.09
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 149338309?
The IUPAC name of CID 149338309 (CID 149338309) is not available.
What is the SMILES notation for CID 149338309?
The canonical SMILES for CID 149338309 is [B]n1c(C)nc2c(C(C)(C)C)cccc2c1=O.
What is the InChIKey of CID 149338309?
The InChIKey is IEOJPQIFCLDQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BN2O/c1-8-15-11-9(12(17)16(8)14)6-5-7-10(11)13(2,3)4/h5-7H,1-4H3.
What are the key properties of CID 149338309?
CID 149338309 has a molecular weight of 226.09 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149338309 is sourced from PubChem (CID 149338309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).