CID 123586996

C8H10BFO3 — CID 123586996

IUPAC—
SMILES[B]C1OC(CO)C(O)C1(F)C=C=C
InChIInChI=1S/C8H10BFO3/c1-2-3-8(10)6(12)5(4-11)13-7(8)9/h3,5-7,11-12H,1,4H2
InChIKeyXETWAWIPIBUTOG-UHFFFAOYSA-N
MW183.97 g/mol
LogP-0.72
Rot. Bonds2

About CID 123586996

CID 123586996 (PubChem CID 123586996) has the molecular formula C8H10BFO3 and a molecular weight of 183.97 g/mol.

Molecular Properties

Compound NameCID 123586996
PubChem CID123586996
Molecular FormulaC8H10BFO3
Molecular Weight183.97 g/mol
Exact Mass184.07
IUPAC Name—
SMILES[B]C1OC(CO)C(O)C1(F)C=C=C
InChIInChI=1S/C8H10BFO3/c1-2-3-8(10)6(12)5(4-11)13-7(8)9/h3,5-7,11-12H,1,4H2
InChIKeyXETWAWIPIBUTOG-UHFFFAOYSA-N
XLogP-0.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.97
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 123586996?
The IUPAC name of CID 123586996 (CID 123586996) is not available.
What is the SMILES notation for CID 123586996?
The canonical SMILES for CID 123586996 is [B]C1OC(CO)C(O)C1(F)C=C=C.
What is the InChIKey of CID 123586996?
The InChIKey is XETWAWIPIBUTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BFO3/c1-2-3-8(10)6(12)5(4-11)13-7(8)9/h3,5-7,11-12H,1,4H2.
What are the key properties of CID 123586996?
CID 123586996 has a molecular weight of 183.97 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123586996 is sourced from PubChem (CID 123586996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).