(1-methylcyclohexa-2,4-dien-1-yl)boronic acid

C7H11BO2 — CID 150276628

IUPAC(1-methylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCC1(B(O)O)C=CC=CC1
InChIInChI=1S/C7H11BO2/c1-7(8(9)10)5-3-2-4-6-7/h2-5,9-10H,6H2,1H3
InChIKeyGERXBKWSMGYERD-UHFFFAOYSA-N
MW137.97 g/mol
LogP0.74
Rot. Bonds1

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

(1-methylcyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 150276628) has the molecular formula C7H11BO2 and a molecular weight of 137.97 g/mol. Its IUPAC name is (1-methylcyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(1-methylcyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID150276628
Molecular FormulaC7H11BO2
Molecular Weight137.97 g/mol
Exact Mass138.09
IUPAC Name(1-methylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCC1(B(O)O)C=CC=CC1
InChIInChI=1S/C7H11BO2/c1-7(8(9)10)5-3-2-4-6-7/h2-5,9-10H,6H2,1H3
InChIKeyGERXBKWSMGYERD-UHFFFAOYSA-N
XLogP0.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.97
LogP ≤ 50.74
H-Bond Donors ≤ 52
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 (1-methylcyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (1-methylcyclohexa-2,4-dien-1-yl)boronic acid (CID 150276628) is (1-methylcyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (1-methylcyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (1-methylcyclohexa-2,4-dien-1-yl)boronic acid is CC1(B(O)O)C=CC=CC1.
What is the InChIKey of (1-methylcyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is GERXBKWSMGYERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BO2/c1-7(8(9)10)5-3-2-4-6-7/h2-5,9-10H,6H2,1H3.
What are the key properties of (1-methylcyclohexa-2,4-dien-1-yl)boronic acid?
(1-methylcyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 137.97 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 150276628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).