CID 154026431

C13H12BNO2 — CID 154026431

IUPAC—
SMILES[B]c1cccnc1Oc1ccc(CCO)cc1
InChIInChI=1S/C13H12BNO2/c14-12-2-1-8-15-13(12)17-11-5-3-10(4-6-11)7-9-16/h1-6,8,16H,7,9H2
InChIKeyFFUHNKIKASJIAS-UHFFFAOYSA-N
MW225.06 g/mol
LogP1.20
Rot. Bonds4

About CID 154026431

CID 154026431 (PubChem CID 154026431) has the molecular formula C13H12BNO2 and a molecular weight of 225.06 g/mol.

Molecular Properties

Compound NameCID 154026431
PubChem CID154026431
Molecular FormulaC13H12BNO2
Molecular Weight225.06 g/mol
Exact Mass225.10
IUPAC Name—
SMILES[B]c1cccnc1Oc1ccc(CCO)cc1
InChIInChI=1S/C13H12BNO2/c14-12-2-1-8-15-13(12)17-11-5-3-10(4-6-11)7-9-16/h1-6,8,16H,7,9H2
InChIKeyFFUHNKIKASJIAS-UHFFFAOYSA-N
XLogP1.20
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.06
LogP ≤ 51.20
H-Bond Donors ≤ 51
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 154026431?
The IUPAC name of CID 154026431 (CID 154026431) is not available.
What is the SMILES notation for CID 154026431?
The canonical SMILES for CID 154026431 is [B]c1cccnc1Oc1ccc(CCO)cc1.
What is the InChIKey of CID 154026431?
The InChIKey is FFUHNKIKASJIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO2/c14-12-2-1-8-15-13(12)17-11-5-3-10(4-6-11)7-9-16/h1-6,8,16H,7,9H2.
What are the key properties of CID 154026431?
CID 154026431 has a molecular weight of 225.06 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154026431 is sourced from PubChem (CID 154026431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).