N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide

C16H16BNO5 — CID 68567912

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C16H16BNO5/c1-21-13-4-3-5-14(22-2)15(13)16(19)18-11-7-6-10-9-23-17(20)12(10)8-11/h3-8,20H,9H2,1-2H3,(H,18,19)
InChIKeyJOFIUDPPOXTJRF-UHFFFAOYSA-N
MW313.12 g/mol
LogP1.17
Rot. Bonds4

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide (PubChem CID 68567912) has the molecular formula C16H16BNO5 and a molecular weight of 313.12 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide
PubChem CID68567912
Molecular FormulaC16H16BNO5
Molecular Weight313.12 g/mol
Exact Mass313.11
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C16H16BNO5/c1-21-13-4-3-5-14(22-2)15(13)16(19)18-11-7-6-10-9-23-17(20)12(10)8-11/h3-8,20H,9H2,1-2H3,(H,18,19)
InChIKeyJOFIUDPPOXTJRF-UHFFFAOYSA-N
XLogP1.17
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776411
5-chloro-2-fluoro-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)benzamide
CID 46193907
N-(3-fluoro-4-methoxyphenyl)-2,6-dimethoxybenzamide
CID 110776470
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
CID 67346877
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(1H-pyrrol-3-yl)urea
CID 70792021
methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate
CID 143895404
N-(4-iodophenyl)-2,6-dimethoxybenzamide
CID 1019212
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 50939696
2-fluoro-6-hydroxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 104917008
N-(6,7,8,9,10,11-hexahydrocycloocta[b][1]benzofuran-2-yl)-2,6-dimethoxybenzamide
CID 24897851
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide
CID 67358997
N-(3,5-difluorophenyl)-2,6-dimethoxybenzamide
CID 2989177

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide (CID 68567912) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide?
The InChIKey is JOFIUDPPOXTJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BNO5/c1-21-13-4-3-5-14(22-2)15(13)16(19)18-11-7-6-10-9-23-17(20)12(10)8-11/h3-8,20H,9H2,1-2H3,(H,18,19).
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide has a molecular weight of 313.12 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide is sourced from PubChem (CID 68567912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).