CID 123980360

C13H13BNO2 — CID 123980360

IUPAC—
SMILESCOc1ccc(CO[B]c2ccccn2)cc1
InChIInChI=1S/C13H13BNO2/c1-16-12-7-5-11(6-8-12)10-17-14-13-4-2-3-9-15-13/h2-9H,10H2,1H3
InChIKeyMMTROYGHNAJESH-UHFFFAOYSA-N
MW226.06 g/mol
LogP1.55
Rot. Bonds5

About CID 123980360

CID 123980360 (PubChem CID 123980360) has the molecular formula C13H13BNO2 and a molecular weight of 226.06 g/mol.

Molecular Properties

Compound NameCID 123980360
PubChem CID123980360
Molecular FormulaC13H13BNO2
Molecular Weight226.06 g/mol
Exact Mass226.10
IUPAC Name—
SMILESCOc1ccc(CO[B]c2ccccn2)cc1
InChIInChI=1S/C13H13BNO2/c1-16-12-7-5-11(6-8-12)10-17-14-13-4-2-3-9-15-13/h2-9H,10H2,1H3
InChIKeyMMTROYGHNAJESH-UHFFFAOYSA-N
XLogP1.55
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.06
LogP ≤ 51.55
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 123980360?
The IUPAC name of CID 123980360 (CID 123980360) is not available.
What is the SMILES notation for CID 123980360?
The canonical SMILES for CID 123980360 is COc1ccc(CO[B]c2ccccn2)cc1.
What is the InChIKey of CID 123980360?
The InChIKey is MMTROYGHNAJESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BNO2/c1-16-12-7-5-11(6-8-12)10-17-14-13-4-2-3-9-15-13/h2-9H,10H2,1H3.
What are the key properties of CID 123980360?
CID 123980360 has a molecular weight of 226.06 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123980360 is sourced from PubChem (CID 123980360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).