1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide

C14H13BN2O3 — CID 157476227

IUPAC1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H13BN2O3/c18-14(17-8-10-2-1-5-16-7-10)11-3-4-12-9-20-15(19)13(12)6-11/h1-7,19H,8-9H2,(H,17,18)
InChIKeyBVPVLRMIDNPJME-UHFFFAOYSA-N
MW268.08 g/mol
LogP0.23
Rot. Bonds3

About 1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide

1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 157476227) has the molecular formula C14H13BN2O3 and a molecular weight of 268.08 g/mol. Its IUPAC name is 1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID157476227
Molecular FormulaC14H13BN2O3
Molecular Weight268.08 g/mol
Exact Mass268.10
IUPAC Name1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H13BN2O3/c18-14(17-8-10-2-1-5-16-7-10)11-3-4-12-9-20-15(19)13(12)6-11/h1-7,19H,8-9H2,(H,17,18)
InChIKeyBVPVLRMIDNPJME-UHFFFAOYSA-N
XLogP0.23
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 71429790
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
1-hydroxy-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 126790226
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
4-ethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 673607
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
1-methyl-N-(pyridin-3-ylmethyl)indazole-6-carboxamide
CID 110475596
2-methoxy-5-(pyridin-3-ylmethylcarbamoyl)benzoyl chloride
CID 71429785
2-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 110387930
2-chloro-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 100787087
4-chloro-3-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 58791127

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of 1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide (CID 157476227) is 1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for 1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for 1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is BVPVLRMIDNPJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O3/c18-14(17-8-10-2-1-5-16-7-10)11-3-4-12-9-20-15(19)13(12)6-11/h1-7,19H,8-9H2,(H,17,18).
What are the key properties of 1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide?
1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 268.08 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-(pyridin-3-ylmethyl)-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 157476227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).