(6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid

C6H9BO3 — CID 163889217

IUPAC(6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid
SMILESOB(O)C1C=CC=CC1O
InChIInChI=1S/C6H9BO3/c8-6-4-2-1-3-5(6)7(9)10/h1-6,8-10H
InChIKeyQACQXYADDFLEFV-UHFFFAOYSA-N
MW139.95 g/mol
LogP-0.68
Rot. Bonds1

About (6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid

(6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 163889217) has the molecular formula C6H9BO3 and a molecular weight of 139.95 g/mol. Its IUPAC name is (6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID163889217
Molecular FormulaC6H9BO3
Molecular Weight139.95 g/mol
Exact Mass140.06
IUPAC Name(6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid
SMILESOB(O)C1C=CC=CC1O
InChIInChI=1S/C6H9BO3/c8-6-4-2-1-3-5(6)7(9)10/h1-6,8-10H
InChIKeyQACQXYADDFLEFV-UHFFFAOYSA-N
XLogP-0.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.95
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid (CID 163889217) is (6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid is OB(O)C1C=CC=CC1O.
What is the InChIKey of (6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is QACQXYADDFLEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BO3/c8-6-4-2-1-3-5(6)7(9)10/h1-6,8-10H.
What are the key properties of (6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid?
(6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 139.95 g/mol, XLogP of -0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 163889217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).