CID 169114081

C6H4B2O3 — CID 169114081

IUPAC—
SMILES[B]c1cc(O)c(O)c([B])c1O
InChIInChI=1S/C6H4B2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h1,9-11H
InChIKeyXRZNQKCRQIPPKL-UHFFFAOYSA-N
MW145.72 g/mol
LogP-1.61
Rot. Bonds

About CID 169114081

CID 169114081 (PubChem CID 169114081) has the molecular formula C6H4B2O3 and a molecular weight of 145.72 g/mol.

Molecular Properties

Compound NameCID 169114081
PubChem CID169114081
Molecular FormulaC6H4B2O3
Molecular Weight145.72 g/mol
Exact Mass146.03
IUPAC Name—
SMILES[B]c1cc(O)c(O)c([B])c1O
InChIInChI=1S/C6H4B2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h1,9-11H
InChIKeyXRZNQKCRQIPPKL-UHFFFAOYSA-N
XLogP-1.61
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.72
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169114081?
The IUPAC name of CID 169114081 (CID 169114081) is not available.
What is the SMILES notation for CID 169114081?
The canonical SMILES for CID 169114081 is [B]c1cc(O)c(O)c([B])c1O.
What is the InChIKey of CID 169114081?
The InChIKey is XRZNQKCRQIPPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4B2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h1,9-11H.
What are the key properties of CID 169114081?
CID 169114081 has a molecular weight of 145.72 g/mol, XLogP of -1.61, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169114081 is sourced from PubChem (CID 169114081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).