(6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid

C7H9BO2 — CID 56626538

IUPAC(6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid
SMILESC=C1CC=CC=C1B(O)O
InChIInChI=1S/C7H9BO2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,5,9-10H,1,4H2
InChIKeyWULMLSMFELMHKE-UHFFFAOYSA-N
MW135.96 g/mol
LogP0.44
Rot. Bonds1

About (6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid

(6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid (PubChem CID 56626538) has the molecular formula C7H9BO2 and a molecular weight of 135.96 g/mol. Its IUPAC name is (6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid
PubChem CID56626538
Molecular FormulaC7H9BO2
Molecular Weight135.96 g/mol
Exact Mass136.07
IUPAC Name(6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid
SMILESC=C1CC=CC=C1B(O)O
InChIInChI=1S/C7H9BO2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,5,9-10H,1,4H2
InChIKeyWULMLSMFELMHKE-UHFFFAOYSA-N
XLogP0.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.96
LogP ≤ 50.44
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 (6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid?
The IUPAC name of (6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid (CID 56626538) is (6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid.
What is the SMILES notation for (6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid?
The canonical SMILES for (6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid is C=C1CC=CC=C1B(O)O.
What is the InChIKey of (6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid?
The InChIKey is WULMLSMFELMHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,5,9-10H,1,4H2.
What are the key properties of (6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid?
(6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid has a molecular weight of 135.96 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid is sourced from PubChem (CID 56626538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).