CID 136825399

C2H2BFO — CID 136825399

IUPAC—
SMILES[B]/C=C(/O)F
InChIInChI=1S/C2H2BFO/c3-1-2(4)5/h1,5H/b2-1+
InChIKeyNKRAREQUZTVGJQ-OWOJBTEDSA-N
MW71.85 g/mol
LogP0.48
Rot. Bonds

About CID 136825399

CID 136825399 (PubChem CID 136825399) has the molecular formula C2H2BFO and a molecular weight of 71.85 g/mol.

Molecular Properties

Compound NameCID 136825399
PubChem CID136825399
Molecular FormulaC2H2BFO
Molecular Weight71.85 g/mol
Exact Mass72.02
IUPAC Name—
SMILES[B]/C=C(/O)F
InChIInChI=1S/C2H2BFO/c3-1-2(4)5/h1,5H/b2-1+
InChIKeyNKRAREQUZTVGJQ-OWOJBTEDSA-N
XLogP0.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50071.85
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136825399?
The IUPAC name of CID 136825399 (CID 136825399) is not available.
What is the SMILES notation for CID 136825399?
The canonical SMILES for CID 136825399 is [B]/C=C(/O)F.
What is the InChIKey of CID 136825399?
The InChIKey is NKRAREQUZTVGJQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C2H2BFO/c3-1-2(4)5/h1,5H/b2-1+.
What are the key properties of CID 136825399?
CID 136825399 has a molecular weight of 71.85 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136825399 is sourced from PubChem (CID 136825399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).