CID 89272695

C7H11BO2 — CID 89272695

IUPAC—
SMILES[B][C@H]1O[C@@H](CC)C(=C)[C@H]1O
InChIInChI=1S/C7H11BO2/c1-3-5-4(2)6(9)7(8)10-5/h5-7,9H,2-3H2,1H3/t5-,6+,7-/m0/s1
InChIKeyVEISZTPZDKPMKM-XVMARJQXSA-N
MW137.97 g/mol
LogP0.21
Rot. Bonds1

About CID 89272695

CID 89272695 (PubChem CID 89272695) has the molecular formula C7H11BO2 and a molecular weight of 137.97 g/mol.

Molecular Properties

Compound NameCID 89272695
PubChem CID89272695
Molecular FormulaC7H11BO2
Molecular Weight137.97 g/mol
Exact Mass138.09
IUPAC Name—
SMILES[B][C@H]1O[C@@H](CC)C(=C)[C@H]1O
InChIInChI=1S/C7H11BO2/c1-3-5-4(2)6(9)7(8)10-5/h5-7,9H,2-3H2,1H3/t5-,6+,7-/m0/s1
InChIKeyVEISZTPZDKPMKM-XVMARJQXSA-N
XLogP0.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.97
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89272695?
The IUPAC name of CID 89272695 (CID 89272695) is not available.
What is the SMILES notation for CID 89272695?
The canonical SMILES for CID 89272695 is [B][C@H]1O[C@@H](CC)C(=C)[C@H]1O.
What is the InChIKey of CID 89272695?
The InChIKey is VEISZTPZDKPMKM-XVMARJQXSA-N. The full InChI is InChI=1S/C7H11BO2/c1-3-5-4(2)6(9)7(8)10-5/h5-7,9H,2-3H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of CID 89272695?
CID 89272695 has a molecular weight of 137.97 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89272695 is sourced from PubChem (CID 89272695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).