CID 174426026

C9H10BO — CID 174426026

IUPAC—
SMILESCCC(=O)[B]c1ccccc1
InChIInChI=1S/C9H10BO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyTWWNOKYGLJSTCH-UHFFFAOYSA-N
MW144.99 g/mol
LogP0.95
Rot. Bonds3

About CID 174426026

CID 174426026 (PubChem CID 174426026) has the molecular formula C9H10BO and a molecular weight of 144.99 g/mol.

Molecular Properties

Compound NameCID 174426026
PubChem CID174426026
Molecular FormulaC9H10BO
Molecular Weight144.99 g/mol
Exact Mass145.08
IUPAC Name—
SMILESCCC(=O)[B]c1ccccc1
InChIInChI=1S/C9H10BO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyTWWNOKYGLJSTCH-UHFFFAOYSA-N
XLogP0.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.99
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,1'-biphenyl;propanamide
CID 155213147
benzene-1,2-diol;ethanol;propanoic acid
CID 174978263
CID 70473607
CID 70473607
phenol;propanoyl chloride
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Frequently Asked Questions

What is the IUPAC name of CID 174426026?
The IUPAC name of CID 174426026 (CID 174426026) is not available.
What is the SMILES notation for CID 174426026?
The canonical SMILES for CID 174426026 is CCC(=O)[B]c1ccccc1.
What is the InChIKey of CID 174426026?
The InChIKey is TWWNOKYGLJSTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of CID 174426026?
CID 174426026 has a molecular weight of 144.99 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174426026 is sourced from PubChem (CID 174426026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).