CID 59248120

C9H12BFO — CID 59248120

IUPAC—
SMILES[B][C@@H]1C[C@](C=C=C)(CO)CC1F
InChIInChI=1S/C9H12BFO/c1-2-3-9(6-12)4-7(10)8(11)5-9/h3,7-8,12H,1,4-6H2/t7-,8?,9+/m1/s1
InChIKeyHWGJFHJGHUHKNL-NBXIYJJMSA-N
MW166.00 g/mol
LogP1.40
Rot. Bonds2

About CID 59248120

CID 59248120 (PubChem CID 59248120) has the molecular formula C9H12BFO and a molecular weight of 166.00 g/mol.

Molecular Properties

Compound NameCID 59248120
PubChem CID59248120
Molecular FormulaC9H12BFO
Molecular Weight166.00 g/mol
Exact Mass166.10
IUPAC Name—
SMILES[B][C@@H]1C[C@](C=C=C)(CO)CC1F
InChIInChI=1S/C9H12BFO/c1-2-3-9(6-12)4-7(10)8(11)5-9/h3,7-8,12H,1,4-6H2/t7-,8?,9+/m1/s1
InChIKeyHWGJFHJGHUHKNL-NBXIYJJMSA-N
XLogP1.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.00
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 59248120?
The IUPAC name of CID 59248120 (CID 59248120) is not available.
What is the SMILES notation for CID 59248120?
The canonical SMILES for CID 59248120 is [B][C@@H]1C[C@](C=C=C)(CO)CC1F.
What is the InChIKey of CID 59248120?
The InChIKey is HWGJFHJGHUHKNL-NBXIYJJMSA-N. The full InChI is InChI=1S/C9H12BFO/c1-2-3-9(6-12)4-7(10)8(11)5-9/h3,7-8,12H,1,4-6H2/t7-,8?,9+/m1/s1.
What are the key properties of CID 59248120?
CID 59248120 has a molecular weight of 166.00 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59248120 is sourced from PubChem (CID 59248120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).