7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole

C10H11BFNO5 — CID 66693560

IUPAC7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole
SMILESCCOc1c(F)ccc2c1B(O)OC2C[N+](=O)[O-]
InChIInChI=1S/C10H11BFNO5/c1-2-17-10-7(12)4-3-6-8(5-13(15)16)18-11(14)9(6)10/h3-4,8,14H,2,5H2,1H3
InChIKeyYJBLKWCRSZRUHZ-UHFFFAOYSA-N
MW255.01 g/mol
LogP0.26
Rot. Bonds4

About 7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole

7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole (PubChem CID 66693560) has the molecular formula C10H11BFNO5 and a molecular weight of 255.01 g/mol. Its IUPAC name is 7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole
PubChem CID66693560
Molecular FormulaC10H11BFNO5
Molecular Weight255.01 g/mol
Exact Mass255.07
IUPAC Name7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole
SMILESCCOc1c(F)ccc2c1B(O)OC2C[N+](=O)[O-]
InChIInChI=1S/C10H11BFNO5/c1-2-17-10-7(12)4-3-6-8(5-13(15)16)18-11(14)9(6)10/h3-4,8,14H,2,5H2,1H3
InChIKeyYJBLKWCRSZRUHZ-UHFFFAOYSA-N
XLogP0.26
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.01
LogP ≤ 50.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole?
The IUPAC name of 7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole (CID 66693560) is 7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole.
What is the SMILES notation for 7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole?
The canonical SMILES for 7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole is CCOc1c(F)ccc2c1B(O)OC2C[N+](=O)[O-].
What is the InChIKey of 7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole?
The InChIKey is YJBLKWCRSZRUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BFNO5/c1-2-17-10-7(12)4-3-6-8(5-13(15)16)18-11(14)9(6)10/h3-4,8,14H,2,5H2,1H3.
What are the key properties of 7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole?
7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole has a molecular weight of 255.01 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-6-fluoro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole is sourced from PubChem (CID 66693560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).