N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

C10H12BNO4 — CID 57395070

IUPACN-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)NO
InChIInChI=1S/C10H12BNO4/c13-9(12-15)5-4-7-2-1-3-8-6-16-11(14)10(7)8/h1-3,14-15H,4-6H2,(H,12,13)
InChIKeyFSIQEQUGAIWMJD-UHFFFAOYSA-N
MW221.02 g/mol
LogP-0.66
Rot. Bonds3

About N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 57395070) has the molecular formula C10H12BNO4 and a molecular weight of 221.02 g/mol. Its IUPAC name is N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID57395070
Molecular FormulaC10H12BNO4
Molecular Weight221.02 g/mol
Exact Mass221.09
IUPAC NameN-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)NO
InChIInChI=1S/C10H12BNO4/c13-9(12-15)5-4-7-2-1-3-8-6-16-11(14)10(7)8/h1-3,14-15H,4-6H2,(H,12,13)
InChIKeyFSIQEQUGAIWMJD-UHFFFAOYSA-N
XLogP-0.66
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 57395070) is N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is O=C(CCc1cccc2c1B(O)OC2)NO.
What is the InChIKey of N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is FSIQEQUGAIWMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO4/c13-9(12-15)5-4-7-2-1-3-8-6-16-11(14)10(7)8/h1-3,14-15H,4-6H2,(H,12,13).
What are the key properties of N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 221.02 g/mol, XLogP of -0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 57395070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).