CID 20677835

C6H11BO2 — CID 20677835

IUPAC—
SMILES[B]C1OC(CO)CC1C
InChIInChI=1S/C6H11BO2/c1-4-2-5(3-8)9-6(4)7/h4-6,8H,2-3H2,1H3
InChIKeyUPUXAHZIUWVYTH-UHFFFAOYSA-N
MW125.96 g/mol
LogP-0.10
Rot. Bonds1

About CID 20677835

CID 20677835 (PubChem CID 20677835) has the molecular formula C6H11BO2 and a molecular weight of 125.96 g/mol.

Molecular Properties

Compound NameCID 20677835
PubChem CID20677835
Molecular FormulaC6H11BO2
Molecular Weight125.96 g/mol
Exact Mass126.09
IUPAC Name—
SMILES[B]C1OC(CO)CC1C
InChIInChI=1S/C6H11BO2/c1-4-2-5(3-8)9-6(4)7/h4-6,8H,2-3H2,1H3
InChIKeyUPUXAHZIUWVYTH-UHFFFAOYSA-N
XLogP-0.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.96
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
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 20677835?
The IUPAC name of CID 20677835 (CID 20677835) is not available.
What is the SMILES notation for CID 20677835?
The canonical SMILES for CID 20677835 is [B]C1OC(CO)CC1C.
What is the InChIKey of CID 20677835?
The InChIKey is UPUXAHZIUWVYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO2/c1-4-2-5(3-8)9-6(4)7/h4-6,8H,2-3H2,1H3.
What are the key properties of CID 20677835?
CID 20677835 has a molecular weight of 125.96 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20677835 is sourced from PubChem (CID 20677835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).