1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide

C11H13BN2O4 — CID 166628967

IUPAC1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESCNC(=O)CNC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C11H13BN2O4/c1-13-10(15)5-14-11(16)7-2-3-8-6-18-12(17)9(8)4-7/h2-4,17H,5-6H2,1H3,(H,13,15)(H,14,16)
InChIKeyOHKRQHYNESKAQC-UHFFFAOYSA-N
MW248.05 g/mol
LogP-1.62
Rot. Bonds3

About 1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide

1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 166628967) has the molecular formula C11H13BN2O4 and a molecular weight of 248.05 g/mol. Its IUPAC name is 1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID166628967
Molecular FormulaC11H13BN2O4
Molecular Weight248.05 g/mol
Exact Mass248.10
IUPAC Name1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESCNC(=O)CNC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C11H13BN2O4/c1-13-10(15)5-14-11(16)7-2-3-8-6-18-12(17)9(8)4-7/h2-4,17H,5-6H2,1H3,(H,13,15)(H,14,16)
InChIKeyOHKRQHYNESKAQC-UHFFFAOYSA-N
XLogP-1.62
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of 1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide (CID 166628967) is 1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for 1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide is CNC(=O)CNC(=O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is OHKRQHYNESKAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O4/c1-13-10(15)5-14-11(16)7-2-3-8-6-18-12(17)9(8)4-7/h2-4,17H,5-6H2,1H3,(H,13,15)(H,14,16).
What are the key properties of 1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide?
1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 248.05 g/mol, XLogP of -1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 166628967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).