CID 20764213

C10H11BO2Y+ — CID 20764213

IUPAC—
SMILESCC[CH-]C(=O)O.[B]c1cc[c-]cc1.[Y+3]
InChIInChI=1S/C6H4B.C4H7O2.Y/c7-6-4-2-1-3-5-6;1-2-3-4(5)6;/h2-5H;3H,2H2,1H3,(H,5,6);/q2*-1;+3
InChIKeyBGEVFYUPOIJHMZ-UHFFFAOYSA-N
MW262.91 g/mol
LogP0.96
Rot. Bonds2

About CID 20764213

CID 20764213 (PubChem CID 20764213) has the molecular formula C10H11BO2Y+ and a molecular weight of 262.91 g/mol.

Molecular Properties

Compound NameCID 20764213
PubChem CID20764213
Molecular FormulaC10H11BO2Y+
Molecular Weight262.91 g/mol
Exact Mass262.99
IUPAC Name—
SMILESCC[CH-]C(=O)O.[B]c1cc[c-]cc1.[Y+3]
InChIInChI=1S/C6H4B.C4H7O2.Y/c7-6-4-2-1-3-5-6;1-2-3-4(5)6;/h2-5H;3H,2H2,1H3,(H,5,6);/q2*-1;+3
InChIKeyBGEVFYUPOIJHMZ-UHFFFAOYSA-N
XLogP0.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.91
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20764213?
The IUPAC name of CID 20764213 (CID 20764213) is not available.
What is the SMILES notation for CID 20764213?
The canonical SMILES for CID 20764213 is CC[CH-]C(=O)O.[B]c1cc[c-]cc1.[Y+3].
What is the InChIKey of CID 20764213?
The InChIKey is BGEVFYUPOIJHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4B.C4H7O2.Y/c7-6-4-2-1-3-5-6;1-2-3-4(5)6;/h2-5H;3H,2H2,1H3,(H,5,6);/q2*-1;+3.
What are the key properties of CID 20764213?
CID 20764213 has a molecular weight of 262.91 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20764213 is sourced from PubChem (CID 20764213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).