CID 59248118

C9H12BFO2 — CID 59248118

IUPAC—
SMILES[B][C@@H]1C[C@](C=C=C)(CO)[C@H](O)C1F
InChIInChI=1S/C9H12BFO2/c1-2-3-9(5-12)4-6(10)7(11)8(9)13/h3,6-8,12-13H,1,4-5H2/t6-,7?,8-,9-/m1/s1
InChIKeyXDAHILOOFDYGRL-CWWFFFCGSA-N
MW182.00 g/mol
LogP0.37
Rot. Bonds2

About CID 59248118

CID 59248118 (PubChem CID 59248118) has the molecular formula C9H12BFO2 and a molecular weight of 182.00 g/mol.

Molecular Properties

Compound NameCID 59248118
PubChem CID59248118
Molecular FormulaC9H12BFO2
Molecular Weight182.00 g/mol
Exact Mass182.09
IUPAC Name—
SMILES[B][C@@H]1C[C@](C=C=C)(CO)[C@H](O)C1F
InChIInChI=1S/C9H12BFO2/c1-2-3-9(5-12)4-6(10)7(11)8(9)13/h3,6-8,12-13H,1,4-5H2/t6-,7?,8-,9-/m1/s1
InChIKeyXDAHILOOFDYGRL-CWWFFFCGSA-N
XLogP0.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.00
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 59248120
CID 59248120
CID 59248134
CID 59248134
CID 59248135
CID 59248135
CID 59248136
CID 59248136
CID 59248141
CID 59248141
CID 59248143
CID 59248143
CID 153607411
CID 153607411
CID 153607431
CID 153607431
CID 153607455
CID 153607455
CID 153607464
CID 153607464
CID 153607465
CID 153607465
CID 59248117
CID 59248117

Frequently Asked Questions

What is the IUPAC name of CID 59248118?
The IUPAC name of CID 59248118 (CID 59248118) is not available.
What is the SMILES notation for CID 59248118?
The canonical SMILES for CID 59248118 is [B][C@@H]1C[C@](C=C=C)(CO)[C@H](O)C1F.
What is the InChIKey of CID 59248118?
The InChIKey is XDAHILOOFDYGRL-CWWFFFCGSA-N. The full InChI is InChI=1S/C9H12BFO2/c1-2-3-9(5-12)4-6(10)7(11)8(9)13/h3,6-8,12-13H,1,4-5H2/t6-,7?,8-,9-/m1/s1.
What are the key properties of CID 59248118?
CID 59248118 has a molecular weight of 182.00 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59248118 is sourced from PubChem (CID 59248118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).