CID 59169646

C5H7BO2 — CID 59169646

IUPAC—
SMILES[B][C@H]1CC(O)C(=C)O1
InChIInChI=1S/C5H7BO2/c1-3-4(7)2-5(6)8-3/h4-5,7H,1-2H2/t4?,5-/m1/s1
InChIKeyRRVUOLCEDMBTNE-BRJRFNKRSA-N
MW109.92 g/mol
LogP-0.22
Rot. Bonds

About CID 59169646

CID 59169646 (PubChem CID 59169646) has the molecular formula C5H7BO2 and a molecular weight of 109.92 g/mol.

Molecular Properties

Compound NameCID 59169646
PubChem CID59169646
Molecular FormulaC5H7BO2
Molecular Weight109.92 g/mol
Exact Mass110.05
IUPAC Name—
SMILES[B][C@H]1CC(O)C(=C)O1
InChIInChI=1S/C5H7BO2/c1-3-4(7)2-5(6)8-3/h4-5,7H,1-2H2/t4?,5-/m1/s1
InChIKeyRRVUOLCEDMBTNE-BRJRFNKRSA-N
XLogP-0.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.92
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 59169646?
The IUPAC name of CID 59169646 (CID 59169646) is not available.
What is the SMILES notation for CID 59169646?
The canonical SMILES for CID 59169646 is [B][C@H]1CC(O)C(=C)O1.
What is the InChIKey of CID 59169646?
The InChIKey is RRVUOLCEDMBTNE-BRJRFNKRSA-N. The full InChI is InChI=1S/C5H7BO2/c1-3-4(7)2-5(6)8-3/h4-5,7H,1-2H2/t4?,5-/m1/s1.
What are the key properties of CID 59169646?
CID 59169646 has a molecular weight of 109.92 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59169646 is sourced from PubChem (CID 59169646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).