CID 59248135

C9H12BFO2 — CID 59248135

IUPAC—
SMILES[B][C@]1(F)C[C@](C=C=C)(CO)CC1O
InChIInChI=1S/C9H12BFO2/c1-2-3-8(6-12)4-7(13)9(10,11)5-8/h3,7,12-13H,1,4-6H2/t7?,8-,9+/m1/s1
InChIKeyZBEVYDUHTWHFIE-ASODMVGOSA-N
MW182.00 g/mol
LogP0.30
Rot. Bonds2

About CID 59248135

CID 59248135 (PubChem CID 59248135) has the molecular formula C9H12BFO2 and a molecular weight of 182.00 g/mol.

Molecular Properties

Compound NameCID 59248135
PubChem CID59248135
Molecular FormulaC9H12BFO2
Molecular Weight182.00 g/mol
Exact Mass182.09
IUPAC Name—
SMILES[B][C@]1(F)C[C@](C=C=C)(CO)CC1O
InChIInChI=1S/C9H12BFO2/c1-2-3-8(6-12)4-7(13)9(10,11)5-8/h3,7,12-13H,1,4-6H2/t7?,8-,9+/m1/s1
InChIKeyZBEVYDUHTWHFIE-ASODMVGOSA-N
XLogP0.30
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 ≤ 50.30
H-Bond Donors ≤ 52
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 59248135?
The IUPAC name of CID 59248135 (CID 59248135) is not available.
What is the SMILES notation for CID 59248135?
The canonical SMILES for CID 59248135 is [B][C@]1(F)C[C@](C=C=C)(CO)CC1O.
What is the InChIKey of CID 59248135?
The InChIKey is ZBEVYDUHTWHFIE-ASODMVGOSA-N. The full InChI is InChI=1S/C9H12BFO2/c1-2-3-8(6-12)4-7(13)9(10,11)5-8/h3,7,12-13H,1,4-6H2/t7?,8-,9+/m1/s1.
What are the key properties of CID 59248135?
CID 59248135 has a molecular weight of 182.00 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59248135 is sourced from PubChem (CID 59248135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).