1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one

C10H10BNO6 — CID 90461735

IUPAC1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
SMILESCC(=O)COc1ccc2c(c1[N+](=O)[O-])B(O)OC2
InChIInChI=1S/C10H10BNO6/c1-6(13)4-17-8-3-2-7-5-18-11(14)9(7)10(8)12(15)16/h2-3,14H,4-5H2,1H3
InChIKeyUCXLYFFQHCCCGV-UHFFFAOYSA-N
MW251.00 g/mol
LogP-0.22
Rot. Bonds4

About 1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one

1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one (PubChem CID 90461735) has the molecular formula C10H10BNO6 and a molecular weight of 251.00 g/mol. Its IUPAC name is 1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
PubChem CID90461735
Molecular FormulaC10H10BNO6
Molecular Weight251.00 g/mol
Exact Mass251.06
IUPAC Name1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
SMILESCC(=O)COc1ccc2c(c1[N+](=O)[O-])B(O)OC2
InChIInChI=1S/C10H10BNO6/c1-6(13)4-17-8-3-2-7-5-18-11(14)9(7)10(8)12(15)16/h2-3,14H,4-5H2,1H3
InChIKeyUCXLYFFQHCCCGV-UHFFFAOYSA-N
XLogP-0.22
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.00
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The IUPAC name of 1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one (CID 90461735) is 1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The canonical SMILES for 1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one is CC(=O)COc1ccc2c(c1[N+](=O)[O-])B(O)OC2.
What is the InChIKey of 1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The InChIKey is UCXLYFFQHCCCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BNO6/c1-6(13)4-17-8-3-2-7-5-18-11(14)9(7)10(8)12(15)16/h2-3,14H,4-5H2,1H3.
What are the key properties of 1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one has a molecular weight of 251.00 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one is sourced from PubChem (CID 90461735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).