CID 123696808

C12H13BNO3 — CID 123696808

IUPAC—
SMILESO[B]c1cc2c(N3CCOCC3)cccc2o1
InChIInChI=1S/C12H13BNO3/c15-13-12-8-9-10(2-1-3-11(9)17-12)14-4-6-16-7-5-14/h1-3,8,15H,4-7H2
InChIKeyINUHJOUNVPHUFR-UHFFFAOYSA-N
MW230.05 g/mol
LogP0.51
Rot. Bonds2

About CID 123696808

CID 123696808 (PubChem CID 123696808) has the molecular formula C12H13BNO3 and a molecular weight of 230.05 g/mol.

Molecular Properties

Compound NameCID 123696808
PubChem CID123696808
Molecular FormulaC12H13BNO3
Molecular Weight230.05 g/mol
Exact Mass230.10
IUPAC Name—
SMILESO[B]c1cc2c(N3CCOCC3)cccc2o1
InChIInChI=1S/C12H13BNO3/c15-13-12-8-9-10(2-1-3-11(9)17-12)14-4-6-16-7-5-14/h1-3,8,15H,4-7H2
InChIKeyINUHJOUNVPHUFR-UHFFFAOYSA-N
XLogP0.51
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 123696808?
The IUPAC name of CID 123696808 (CID 123696808) is not available.
What is the SMILES notation for CID 123696808?
The canonical SMILES for CID 123696808 is O[B]c1cc2c(N3CCOCC3)cccc2o1.
What is the InChIKey of CID 123696808?
The InChIKey is INUHJOUNVPHUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BNO3/c15-13-12-8-9-10(2-1-3-11(9)17-12)14-4-6-16-7-5-14/h1-3,8,15H,4-7H2.
What are the key properties of CID 123696808?
CID 123696808 has a molecular weight of 230.05 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123696808 is sourced from PubChem (CID 123696808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).