(1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid

C13H13BO5 — CID 18399681

IUPAC(1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid
SMILESCOc1cc2ccc(B(O)O)c(C=O)c2cc1OC
InChIInChI=1S/C13H13BO5/c1-18-12-5-8-3-4-11(14(16)17)10(7-15)9(8)6-13(12)19-2/h3-7,16-17H,1-2H3
InChIKeyVYTBQIRONXRBHT-UHFFFAOYSA-N
MW260.05 g/mol
LogP0.35
Rot. Bonds4

About (1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid

(1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid (PubChem CID 18399681) has the molecular formula C13H13BO5 and a molecular weight of 260.05 g/mol. Its IUPAC name is (1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid
PubChem CID18399681
Molecular FormulaC13H13BO5
Molecular Weight260.05 g/mol
Exact Mass260.09
IUPAC Name(1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid
SMILESCOc1cc2ccc(B(O)O)c(C=O)c2cc1OC
InChIInChI=1S/C13H13BO5/c1-18-12-5-8-3-4-11(14(16)17)10(7-15)9(8)6-13(12)19-2/h3-7,16-17H,1-2H3
InChIKeyVYTBQIRONXRBHT-UHFFFAOYSA-N
XLogP0.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.05
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-formyl-6,7-dimethoxynaphthalene-2-carbonitrile
CID 130385244
2,7-dimethoxy-6-methylsulfonylnaphthalene-1-carbaldehyde
CID 130391944
(2-formyl-3,5-dimethoxyphenyl)boronic acid
CID 74890628
2,6-dimethoxynaphthalene-1-carbaldehyde
CID 12583354
2-fluoro-3-methoxynaphthalene-1-carbaldehyde
CID 142595682
2-methoxy-6-methylsulfinylnaphthalene-1-carbaldehyde
CID 145071221
8,9-dimethoxy-4H-benzo[f]quinolin-3-one
CID 160947802
(E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid
CID 155369741
5,6-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
CID 12690611
2,4-dimethoxybenzene-1,3-dicarbaldehyde
CID 11615337
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157

Frequently Asked Questions

What is the IUPAC name of (1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid?
The IUPAC name of (1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid (CID 18399681) is (1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid.
What is the SMILES notation for (1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid?
The canonical SMILES for (1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid is COc1cc2ccc(B(O)O)c(C=O)c2cc1OC.
What is the InChIKey of (1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid?
The InChIKey is VYTBQIRONXRBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BO5/c1-18-12-5-8-3-4-11(14(16)17)10(7-15)9(8)6-13(12)19-2/h3-7,16-17H,1-2H3.
What are the key properties of (1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid?
(1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid has a molecular weight of 260.05 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-formyl-6,7-dimethoxynaphthalen-2-yl)boronic acid is sourced from PubChem (CID 18399681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).