2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol

C10H12BFO5 — CID 145362809

IUPAC2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol
SMILESCO.O=CCOc1ccc2c(c1F)B(O)OC2
InChIInChI=1S/C9H8BFO4.CH4O/c11-9-7(14-4-3-12)2-1-6-5-15-10(13)8(6)9;1-2/h1-3,13H,4-5H2;2H,1H3
InChIKeyKVRMPODIOPPTOI-UHFFFAOYSA-N
MW242.01 g/mol
LogP-0.77
Rot. Bonds3

About 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol

2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol (PubChem CID 145362809) has the molecular formula C10H12BFO5 and a molecular weight of 242.01 g/mol. Its IUPAC name is 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol.

Molecular Properties

Compound Name2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol
PubChem CID145362809
Molecular FormulaC10H12BFO5
Molecular Weight242.01 g/mol
Exact Mass242.08
IUPAC Name2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol
SMILESCO.O=CCOc1ccc2c(c1F)B(O)OC2
InChIInChI=1S/C9H8BFO4.CH4O/c11-9-7(14-4-3-12)2-1-6-5-15-10(13)8(6)9;1-2/h1-3,13H,4-5H2;2H,1H3
InChIKeyKVRMPODIOPPTOI-UHFFFAOYSA-N
XLogP-0.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.01
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
CID 145362817
1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90461735
1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90457849
1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
CID 90463589
2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine
CID 57451835
4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
CID 25131741
[4-[(7-ethyl-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
CID 144781269
ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 147035571
1-hydroxy-3H-benzo[g][2,1]benzoxaborole
CID 11846118
2,3-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]propanoic acid
CID 142587720
2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 90458531
2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]acetaldehyde
CID 142585543

Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol?
The IUPAC name of 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol (CID 145362809) is 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol.
What is the SMILES notation for 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol?
The canonical SMILES for 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol is CO.O=CCOc1ccc2c(c1F)B(O)OC2.
What is the InChIKey of 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol?
The InChIKey is KVRMPODIOPPTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BFO4.CH4O/c11-9-7(14-4-3-12)2-1-6-5-15-10(13)8(6)9;1-2/h1-3,13H,4-5H2;2H,1H3.
What are the key properties of 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol?
2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol has a molecular weight of 242.01 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetaldehyde;methanol is sourced from PubChem (CID 145362809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).