(2-methoxycarbonylnaphthalen-1-yl)boronic acid

C12H11BO4 — CID 155682723

IUPAC(2-methoxycarbonylnaphthalen-1-yl)boronic acid
SMILESCOC(=O)c1ccc2ccccc2c1B(O)O
InChIInChI=1S/C12H11BO4/c1-17-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13(15)16/h2-7,15-16H,1H3
InChIKeySJMYWMIECLUIAA-UHFFFAOYSA-N
MW230.03 g/mol
LogP0.31
Rot. Bonds2

About (2-methoxycarbonylnaphthalen-1-yl)boronic acid

(2-methoxycarbonylnaphthalen-1-yl)boronic acid (PubChem CID 155682723) has the molecular formula C12H11BO4 and a molecular weight of 230.03 g/mol. Its IUPAC name is (2-methoxycarbonylnaphthalen-1-yl)boronic acid.

Molecular Properties

Compound Name(2-methoxycarbonylnaphthalen-1-yl)boronic acid
PubChem CID155682723
Molecular FormulaC12H11BO4
Molecular Weight230.03 g/mol
Exact Mass230.08
IUPAC Name(2-methoxycarbonylnaphthalen-1-yl)boronic acid
SMILESCOC(=O)c1ccc2ccccc2c1B(O)O
InChIInChI=1S/C12H11BO4/c1-17-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13(15)16/h2-7,15-16H,1H3
InChIKeySJMYWMIECLUIAA-UHFFFAOYSA-N
XLogP0.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.03
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methoxycarbonylnaphthalen-1-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 1-isocyanatonaphthalene-2-carboxylate
CID 169355286
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 1-(4-methylphenyl)naphthalene-2-carboxylate
CID 139635247
methyl 1-[[1-[2-[(2-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-2-carboxylate
CID 177253516
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
dimethyl picene-13,14-dicarboxylate
CID 101053496
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 1-dibenzothiophen-2-ylnaphthalene-2-carboxylate
CID 141476210

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylnaphthalen-1-yl)boronic acid?
The IUPAC name of (2-methoxycarbonylnaphthalen-1-yl)boronic acid (CID 155682723) is (2-methoxycarbonylnaphthalen-1-yl)boronic acid.
What is the SMILES notation for (2-methoxycarbonylnaphthalen-1-yl)boronic acid?
The canonical SMILES for (2-methoxycarbonylnaphthalen-1-yl)boronic acid is COC(=O)c1ccc2ccccc2c1B(O)O.
What is the InChIKey of (2-methoxycarbonylnaphthalen-1-yl)boronic acid?
The InChIKey is SJMYWMIECLUIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BO4/c1-17-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13(15)16/h2-7,15-16H,1H3.
What are the key properties of (2-methoxycarbonylnaphthalen-1-yl)boronic acid?
(2-methoxycarbonylnaphthalen-1-yl)boronic acid has a molecular weight of 230.03 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonylnaphthalen-1-yl)boronic acid is sourced from PubChem (CID 155682723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).