4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol

C9H10FNO4 — CID 117306213

IUPAC4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
SMILESCONCc1cc2c(c(F)c1O)OCO2
InChIInChI=1S/C9H10FNO4/c1-13-11-3-5-2-6-9(15-4-14-6)7(10)8(5)12/h2,11-12H,3-4H2,1H3
InChIKeyYGWVGDGSWXTIBB-UHFFFAOYSA-N
MW215.18 g/mol
LogP0.91
Rot. Bonds3

About 4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol

4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 117306213) has the molecular formula C9H10FNO4 and a molecular weight of 215.18 g/mol. Its IUPAC name is 4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID117306213
Molecular FormulaC9H10FNO4
Molecular Weight215.18 g/mol
Exact Mass215.06
IUPAC Name4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
SMILESCONCc1cc2c(c(F)c1O)OCO2
InChIInChI=1S/C9H10FNO4/c1-13-11-3-5-2-6-9(15-4-14-6)7(10)8(5)12/h2,11-12H,3-4H2,1H3
InChIKeyYGWVGDGSWXTIBB-UHFFFAOYSA-N
XLogP0.91
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
1-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methoxymethanamine
CID 117359360
6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117335285
4-fluoro-6-[(1-hydroxycyclopropyl)methyl]-1,3-benzodioxol-5-ol
CID 117324891
3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117302558
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
4-fluoro-6-(piperidin-4-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385671
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117414277
1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117331375
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385663

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol (CID 117306213) is 4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol is CONCc1cc2c(c(F)c1O)OCO2.
What is the InChIKey of 4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is YGWVGDGSWXTIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4/c1-13-11-3-5-2-6-9(15-4-14-6)7(10)8(5)12/h2,11-12H,3-4H2,1H3.
What are the key properties of 4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol?
4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 215.18 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117306213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).