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

C6H7BO3 — CID 59457784

IUPAC(2-formylcyclopenta-1,4-dien-1-yl)boronic acid
SMILESO=CC1=C(B(O)O)C=CC1
InChIInChI=1S/C6H7BO3/c8-4-5-2-1-3-6(5)7(9)10/h1,3-4,9-10H,2H2
InChIKeyMNVHOCAUSHHBCG-UHFFFAOYSA-N
MW137.93 g/mol
LogP-0.55
Rot. Bonds2

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

(2-formylcyclopenta-1,4-dien-1-yl)boronic acid (PubChem CID 59457784) has the molecular formula C6H7BO3 and a molecular weight of 137.93 g/mol. Its IUPAC name is (2-formylcyclopenta-1,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(2-formylcyclopenta-1,4-dien-1-yl)boronic acid
PubChem CID59457784
Molecular FormulaC6H7BO3
Molecular Weight137.93 g/mol
Exact Mass138.05
IUPAC Name(2-formylcyclopenta-1,4-dien-1-yl)boronic acid
SMILESO=CC1=C(B(O)O)C=CC1
InChIInChI=1S/C6H7BO3/c8-4-5-2-1-3-6(5)7(9)10/h1,3-4,9-10H,2H2
InChIKeyMNVHOCAUSHHBCG-UHFFFAOYSA-N
XLogP-0.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.93
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-formylcyclopenta-1,4-dien-1-yl)boronic acid?
The IUPAC name of (2-formylcyclopenta-1,4-dien-1-yl)boronic acid (CID 59457784) is (2-formylcyclopenta-1,4-dien-1-yl)boronic acid.
What is the SMILES notation for (2-formylcyclopenta-1,4-dien-1-yl)boronic acid?
The canonical SMILES for (2-formylcyclopenta-1,4-dien-1-yl)boronic acid is O=CC1=C(B(O)O)C=CC1.
What is the InChIKey of (2-formylcyclopenta-1,4-dien-1-yl)boronic acid?
The InChIKey is MNVHOCAUSHHBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO3/c8-4-5-2-1-3-6(5)7(9)10/h1,3-4,9-10H,2H2.
What are the key properties of (2-formylcyclopenta-1,4-dien-1-yl)boronic acid?
(2-formylcyclopenta-1,4-dien-1-yl)boronic acid has a molecular weight of 137.93 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylcyclopenta-1,4-dien-1-yl)boronic acid is sourced from PubChem (CID 59457784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).