CID 158795306

C6H6BO2 — CID 158795306

IUPAC—
SMILESOc1ccc(O)cc1.[B]
InChIInChI=1S/C6H6O2.B/c7-5-1-2-6(8)4-3-5;/h1-4,7-8H;
InChIKeyISUIRBXXLYRIKZ-UHFFFAOYSA-N
MW120.92 g/mol
LogP0.72
Rot. Bonds

About CID 158795306

CID 158795306 (PubChem CID 158795306) has the molecular formula C6H6BO2 and a molecular weight of 120.92 g/mol.

Molecular Properties

Compound NameCID 158795306
PubChem CID158795306
Molecular FormulaC6H6BO2
Molecular Weight120.92 g/mol
Exact Mass121.05
IUPAC Name—
SMILESOc1ccc(O)cc1.[B]
InChIInChI=1S/C6H6O2.B/c7-5-1-2-6(8)4-3-5;/h1-4,7-8H;
InChIKeyISUIRBXXLYRIKZ-UHFFFAOYSA-N
XLogP0.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.92
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

argon;benzene-1,4-diol
CID 71441175
benzene-1,4-diol;hydron
CID 137356428
disodium;benzene-1,4-diol;hydride
CID 173178650
calcium;benzene-1,4-diol;hydride
CID 173044185
4-[4-(4-hydroxyphenyl)phenyl]phenol
CID 14496018
bis(benzene-1,4-diol);carbonic acid
CID 68999082
benzene-1,2-diol;benzene-1,4-diol
CID 22646089
(4-hydroxyphenyl)astatine
CID 12666826
bis(benzene-1,4-diol);hydroxy(oxo)phosphanium
CID 161269538
benzene-1,4-diol;phosphoric acid
CID 87092335
4-(4-hydroxyphenyl)phenol;methanol
CID 159599615
4-chlorophenol
CID 4684

Frequently Asked Questions

What is the IUPAC name of CID 158795306?
The IUPAC name of CID 158795306 (CID 158795306) is not available.
What is the SMILES notation for CID 158795306?
The canonical SMILES for CID 158795306 is Oc1ccc(O)cc1.[B].
What is the InChIKey of CID 158795306?
The InChIKey is ISUIRBXXLYRIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.B/c7-5-1-2-6(8)4-3-5;/h1-4,7-8H;.
What are the key properties of CID 158795306?
CID 158795306 has a molecular weight of 120.92 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158795306 is sourced from PubChem (CID 158795306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).