2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone

C15H12BNO5 — CID 147212323

IUPAC2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BNO5/c18-15(12-3-1-2-4-14(12)17(20)21)8-10-5-6-11-9-22-16(19)13(11)7-10/h1-7,19H,8-9H2
InChIKeyURGNUYHKIKGYQW-UHFFFAOYSA-N
MW297.07 g/mol
LogP1.24
Rot. Bonds4

About 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone

2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone (PubChem CID 147212323) has the molecular formula C15H12BNO5 and a molecular weight of 297.07 g/mol. Its IUPAC name is 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone
PubChem CID147212323
Molecular FormulaC15H12BNO5
Molecular Weight297.07 g/mol
Exact Mass297.08
IUPAC Name2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BNO5/c18-15(12-3-1-2-4-14(12)17(20)21)8-10-5-6-11-9-22-16(19)13(11)7-10/h1-7,19H,8-9H2
InChIKeyURGNUYHKIKGYQW-UHFFFAOYSA-N
XLogP1.24
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58404253
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone
CID 157389294
N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171357234
4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 159581465
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone
CID 160775098
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 54580236

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone?
The IUPAC name of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone (CID 147212323) is 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone.
What is the SMILES notation for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone?
The canonical SMILES for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone is O=C(Cc1ccc2c(c1)B(O)OC2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone?
The InChIKey is URGNUYHKIKGYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BNO5/c18-15(12-3-1-2-4-14(12)17(20)21)8-10-5-6-11-9-22-16(19)13(11)7-10/h1-7,19H,8-9H2.
What are the key properties of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone?
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone has a molecular weight of 297.07 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(2-nitrophenyl)ethanone is sourced from PubChem (CID 147212323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).