(3-chloro-2-hydroxynaphthalen-1-yl)boronic acid

C10H8BClO3 — CID 172762797

IUPAC(3-chloro-2-hydroxynaphthalen-1-yl)boronic acid
SMILESOB(O)c1c(O)c(Cl)cc2ccccc12
InChIInChI=1S/C10H8BClO3/c12-8-5-6-3-1-2-4-7(6)9(10(8)13)11(14)15/h1-5,13-15H
InChIKeyLXKHHCJLNPEGPS-UHFFFAOYSA-N
MW222.44 g/mol
LogP0.88
Rot. Bonds1

About (3-chloro-2-hydroxynaphthalen-1-yl)boronic acid

(3-chloro-2-hydroxynaphthalen-1-yl)boronic acid (PubChem CID 172762797) has the molecular formula C10H8BClO3 and a molecular weight of 222.44 g/mol. Its IUPAC name is (3-chloro-2-hydroxynaphthalen-1-yl)boronic acid.

Molecular Properties

Compound Name(3-chloro-2-hydroxynaphthalen-1-yl)boronic acid
PubChem CID172762797
Molecular FormulaC10H8BClO3
Molecular Weight222.44 g/mol
Exact Mass222.03
IUPAC Name(3-chloro-2-hydroxynaphthalen-1-yl)boronic acid
SMILESOB(O)c1c(O)c(Cl)cc2ccccc12
InChIInChI=1S/C10H8BClO3/c12-8-5-6-3-1-2-4-7(6)9(10(8)13)11(14)15/h1-5,13-15H
InChIKeyLXKHHCJLNPEGPS-UHFFFAOYSA-N
XLogP0.88
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.44
LogP ≤ 50.88
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 (3-chloro-2-hydroxynaphthalen-1-yl)boronic acid?
The IUPAC name of (3-chloro-2-hydroxynaphthalen-1-yl)boronic acid (CID 172762797) is (3-chloro-2-hydroxynaphthalen-1-yl)boronic acid.
What is the SMILES notation for (3-chloro-2-hydroxynaphthalen-1-yl)boronic acid?
The canonical SMILES for (3-chloro-2-hydroxynaphthalen-1-yl)boronic acid is OB(O)c1c(O)c(Cl)cc2ccccc12.
What is the InChIKey of (3-chloro-2-hydroxynaphthalen-1-yl)boronic acid?
The InChIKey is LXKHHCJLNPEGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BClO3/c12-8-5-6-3-1-2-4-7(6)9(10(8)13)11(14)15/h1-5,13-15H.
What are the key properties of (3-chloro-2-hydroxynaphthalen-1-yl)boronic acid?
(3-chloro-2-hydroxynaphthalen-1-yl)boronic acid has a molecular weight of 222.44 g/mol, XLogP of 0.88, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxynaphthalen-1-yl)boronic acid is sourced from PubChem (CID 172762797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).