1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole

C10H12BNO6 — CID 59515282

IUPAC1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole
SMILESCOCOc1cccc2c1B(O)OC2C[N+](=O)[O-]
InChIInChI=1S/C10H12BNO6/c1-16-6-17-8-4-2-3-7-9(5-12(14)15)18-11(13)10(7)8/h2-4,9,13H,5-6H2,1H3
InChIKeyRVCWMYYPEJHJPI-UHFFFAOYSA-N
MW253.02 g/mol
LogP-0.30
Rot. Bonds5

About 1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole

1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole (PubChem CID 59515282) has the molecular formula C10H12BNO6 and a molecular weight of 253.02 g/mol. Its IUPAC name is 1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole
PubChem CID59515282
Molecular FormulaC10H12BNO6
Molecular Weight253.02 g/mol
Exact Mass253.08
IUPAC Name1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole
SMILESCOCOc1cccc2c1B(O)OC2C[N+](=O)[O-]
InChIInChI=1S/C10H12BNO6/c1-16-6-17-8-4-2-3-7-9(5-12(14)15)18-11(13)10(7)8/h2-4,9,13H,5-6H2,1H3
InChIKeyRVCWMYYPEJHJPI-UHFFFAOYSA-N
XLogP-0.30
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.02
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole (CID 59515282) is 1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole is COCOc1cccc2c1B(O)OC2C[N+](=O)[O-].
What is the InChIKey of 1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole?
The InChIKey is RVCWMYYPEJHJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO6/c1-16-6-17-8-4-2-3-7-9(5-12(14)15)18-11(13)10(7)8/h2-4,9,13H,5-6H2,1H3.
What are the key properties of 1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole?
1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole has a molecular weight of 253.02 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole is sourced from PubChem (CID 59515282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).