CID 58013917

C6H9BO2 — CID 58013917

IUPAC—
SMILES[B]C1OC(=C)C(O)C1C
InChIInChI=1S/C6H9BO2/c1-3-5(8)4(2)9-6(3)7/h3,5-6,8H,2H2,1H3
InChIKeyURBIYTGMXXLWNP-UHFFFAOYSA-N
MW123.95 g/mol
LogP0.02
Rot. Bonds

About CID 58013917

CID 58013917 (PubChem CID 58013917) has the molecular formula C6H9BO2 and a molecular weight of 123.95 g/mol.

Molecular Properties

Compound NameCID 58013917
PubChem CID58013917
Molecular FormulaC6H9BO2
Molecular Weight123.95 g/mol
Exact Mass124.07
IUPAC Name—
SMILES[B]C1OC(=C)C(O)C1C
InChIInChI=1S/C6H9BO2/c1-3-5(8)4(2)9-6(3)7/h3,5-6,8H,2H2,1H3
InChIKeyURBIYTGMXXLWNP-UHFFFAOYSA-N
XLogP0.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.95
LogP ≤ 50.02
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 58013917?
The IUPAC name of CID 58013917 (CID 58013917) is not available.
What is the SMILES notation for CID 58013917?
The canonical SMILES for CID 58013917 is [B]C1OC(=C)C(O)C1C.
What is the InChIKey of CID 58013917?
The InChIKey is URBIYTGMXXLWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BO2/c1-3-5(8)4(2)9-6(3)7/h3,5-6,8H,2H2,1H3.
What are the key properties of CID 58013917?
CID 58013917 has a molecular weight of 123.95 g/mol, XLogP of 0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58013917 is sourced from PubChem (CID 58013917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).