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

C11H10BClO3 — CID 166475767

IUPAC(4-chloro-1-methoxynaphthalen-2-yl)boronic acid
SMILESCOc1c(B(O)O)cc(Cl)c2ccccc12
InChIInChI=1S/C11H10BClO3/c1-16-11-8-5-3-2-4-7(8)10(13)6-9(11)12(14)15/h2-6,14-15H,1H3
InChIKeyJBNWLVXNEGZXSV-UHFFFAOYSA-N
MW236.46 g/mol
LogP1.18
Rot. Bonds2

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

(4-chloro-1-methoxynaphthalen-2-yl)boronic acid (PubChem CID 166475767) has the molecular formula C11H10BClO3 and a molecular weight of 236.46 g/mol. Its IUPAC name is (4-chloro-1-methoxynaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(4-chloro-1-methoxynaphthalen-2-yl)boronic acid
PubChem CID166475767
Molecular FormulaC11H10BClO3
Molecular Weight236.46 g/mol
Exact Mass236.04
IUPAC Name(4-chloro-1-methoxynaphthalen-2-yl)boronic acid
SMILESCOc1c(B(O)O)cc(Cl)c2ccccc12
InChIInChI=1S/C11H10BClO3/c1-16-11-8-5-3-2-4-7(8)10(13)6-9(11)12(14)15/h2-6,14-15H,1H3
InChIKeyJBNWLVXNEGZXSV-UHFFFAOYSA-N
XLogP1.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.46
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 162734823
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(4-chloro-1-methylsulfinylnaphthalen-2-yl)boronic acid
CID 156806583
(5-chloro-2-methoxynaphthalen-1-yl)boronic acid
CID 168880110
1-(4-chloro-1-methoxynaphthalen-2-yl)propan-2-amine
CID 170891521
(8-chlorophenanthren-9-yl)boronic acid
CID 176907492
2-chloro-1-methoxy-4-(4-methoxynaphthalen-1-yl)naphthalene
CID 165356371
phenanthren-9-ylboronic acid
CID 158011086
3-chloro-4-methoxynaphthalene-1,2-diol
CID 13478728
(2-chlorophenyl)-methoxyborinic acid
CID 90464358
1-chloro-4-methoxynaphthalene
CID 606038
[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid
CID 156686350

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methoxynaphthalen-2-yl)boronic acid?
The IUPAC name of (4-chloro-1-methoxynaphthalen-2-yl)boronic acid (CID 166475767) is (4-chloro-1-methoxynaphthalen-2-yl)boronic acid.
What is the SMILES notation for (4-chloro-1-methoxynaphthalen-2-yl)boronic acid?
The canonical SMILES for (4-chloro-1-methoxynaphthalen-2-yl)boronic acid is COc1c(B(O)O)cc(Cl)c2ccccc12.
What is the InChIKey of (4-chloro-1-methoxynaphthalen-2-yl)boronic acid?
The InChIKey is JBNWLVXNEGZXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BClO3/c1-16-11-8-5-3-2-4-7(8)10(13)6-9(11)12(14)15/h2-6,14-15H,1H3.
What are the key properties of (4-chloro-1-methoxynaphthalen-2-yl)boronic acid?
(4-chloro-1-methoxynaphthalen-2-yl)boronic acid has a molecular weight of 236.46 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methoxynaphthalen-2-yl)boronic acid is sourced from PubChem (CID 166475767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).