[5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid

C13H13BN2O4 — CID 90102593

IUPAC[5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid
SMILESCOc1cccc(C(=O)Nc2cncc(B(O)O)c2)c1
InChIInChI=1S/C13H13BN2O4/c1-20-12-4-2-3-9(5-12)13(17)16-11-6-10(14(18)19)7-15-8-11/h2-8,18-19H,1H3,(H,16,17)
InChIKeyDCJPGVGLPREOHH-UHFFFAOYSA-N
MW272.07 g/mol
LogP0.02
Rot. Bonds4

About [5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid

[5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid (PubChem CID 90102593) has the molecular formula C13H13BN2O4 and a molecular weight of 272.07 g/mol. Its IUPAC name is [5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid
PubChem CID90102593
Molecular FormulaC13H13BN2O4
Molecular Weight272.07 g/mol
Exact Mass272.10
IUPAC Name[5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid
SMILESCOc1cccc(C(=O)Nc2cncc(B(O)O)c2)c1
InChIInChI=1S/C13H13BN2O4/c1-20-12-4-2-3-9(5-12)13(17)16-11-6-10(14(18)19)7-15-8-11/h2-8,18-19H,1H3,(H,16,17)
InChIKeyDCJPGVGLPREOHH-UHFFFAOYSA-N
XLogP0.02
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-6-chloro-3-pyridinyl)-3-methoxybenzamide
CID 103816421
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
3-methoxy-N-(2-phenoxypyrimidin-5-yl)benzamide
CID 122302206
5-(3-acetylanilino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109245209
3-methoxy-N-[4-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]benzamide
CID 167924078
N-(4-bromo-3,5-dimethylphenyl)-3-methoxybenzamide
CID 107574824
3-methoxy-N-(3-phenylphenyl)benzamide
CID 798645
3-methoxy-N-[3-(phenylcarbamoylamino)phenyl]benzamide
CID 18153307
1-N-(3-acetylphenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057624
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620
N-(3-ethylphenyl)-3-methoxybenzamide
CID 896052
3-methoxy-N-(4-methylsulfonylphenyl)benzamide
CID 4786053

Frequently Asked Questions

What is the IUPAC name of [5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid?
The IUPAC name of [5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid (CID 90102593) is [5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid?
The canonical SMILES for [5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid is COc1cccc(C(=O)Nc2cncc(B(O)O)c2)c1.
What is the InChIKey of [5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid?
The InChIKey is DCJPGVGLPREOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN2O4/c1-20-12-4-2-3-9(5-12)13(17)16-11-6-10(14(18)19)7-15-8-11/h2-8,18-19H,1H3,(H,16,17).
What are the key properties of [5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid?
[5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid has a molecular weight of 272.07 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid is sourced from PubChem (CID 90102593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).