(4-chloro-1-formylnaphthalen-2-yl)boronic acid

C11H8BClO3 — CID 89391808

IUPAC(4-chloro-1-formylnaphthalen-2-yl)boronic acid
SMILESO=Cc1c(B(O)O)cc(Cl)c2ccccc12
InChIInChI=1S/C11H8BClO3/c13-11-5-10(12(15)16)9(6-14)7-3-1-2-4-8(7)11/h1-6,15-16H
InChIKeyVTRWBDIPLKQKTR-UHFFFAOYSA-N
MW234.45 g/mol
LogP0.99
Rot. Bonds2

About (4-chloro-1-formylnaphthalen-2-yl)boronic acid

(4-chloro-1-formylnaphthalen-2-yl)boronic acid (PubChem CID 89391808) has the molecular formula C11H8BClO3 and a molecular weight of 234.45 g/mol. Its IUPAC name is (4-chloro-1-formylnaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(4-chloro-1-formylnaphthalen-2-yl)boronic acid
PubChem CID89391808
Molecular FormulaC11H8BClO3
Molecular Weight234.45 g/mol
Exact Mass234.03
IUPAC Name(4-chloro-1-formylnaphthalen-2-yl)boronic acid
SMILESO=Cc1c(B(O)O)cc(Cl)c2ccccc12
InChIInChI=1S/C11H8BClO3/c13-11-5-10(12(15)16)9(6-14)7-3-1-2-4-8(7)11/h1-6,15-16H
InChIKeyVTRWBDIPLKQKTR-UHFFFAOYSA-N
XLogP0.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.45
LogP ≤ 50.99
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 (4-chloro-1-formylnaphthalen-2-yl)boronic acid?
The IUPAC name of (4-chloro-1-formylnaphthalen-2-yl)boronic acid (CID 89391808) is (4-chloro-1-formylnaphthalen-2-yl)boronic acid.
What is the SMILES notation for (4-chloro-1-formylnaphthalen-2-yl)boronic acid?
The canonical SMILES for (4-chloro-1-formylnaphthalen-2-yl)boronic acid is O=Cc1c(B(O)O)cc(Cl)c2ccccc12.
What is the InChIKey of (4-chloro-1-formylnaphthalen-2-yl)boronic acid?
The InChIKey is VTRWBDIPLKQKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BClO3/c13-11-5-10(12(15)16)9(6-14)7-3-1-2-4-8(7)11/h1-6,15-16H.
What are the key properties of (4-chloro-1-formylnaphthalen-2-yl)boronic acid?
(4-chloro-1-formylnaphthalen-2-yl)boronic acid has a molecular weight of 234.45 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-formylnaphthalen-2-yl)boronic acid is sourced from PubChem (CID 89391808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).