CID 153333104

C13H17BNO2 — CID 153333104

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccccc1C#N
InChIInChI=1S/C13H17BNO2/c1-12(2,16)13(3,4)17-14-11-8-6-5-7-10(11)9-15/h5-8,16H,1-4H3
InChIKeyARRGACRCHMNEQV-UHFFFAOYSA-N
MW230.10 g/mol
LogP1.37
Rot. Bonds4

About CID 153333104

CID 153333104 (PubChem CID 153333104) has the molecular formula C13H17BNO2 and a molecular weight of 230.10 g/mol.

Molecular Properties

Compound NameCID 153333104
PubChem CID153333104
Molecular FormulaC13H17BNO2
Molecular Weight230.10 g/mol
Exact Mass230.14
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccccc1C#N
InChIInChI=1S/C13H17BNO2/c1-12(2,16)13(3,4)17-14-11-8-6-5-7-10(11)9-15/h5-8,16H,1-4H3
InChIKeyARRGACRCHMNEQV-UHFFFAOYSA-N
XLogP1.37
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 51.37
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 153333104?
The IUPAC name of CID 153333104 (CID 153333104) is not available.
What is the SMILES notation for CID 153333104?
The canonical SMILES for CID 153333104 is CC(C)(O)C(C)(C)O[B]c1ccccc1C#N.
What is the InChIKey of CID 153333104?
The InChIKey is ARRGACRCHMNEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BNO2/c1-12(2,16)13(3,4)17-14-11-8-6-5-7-10(11)9-15/h5-8,16H,1-4H3.
What are the key properties of CID 153333104?
CID 153333104 has a molecular weight of 230.10 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153333104 is sourced from PubChem (CID 153333104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).