4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol

C8H8BrNO4 — CID 117409291

IUPAC4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol
SMILESNOCc1c(O)c(Br)cc2c1OCO2
InChIInChI=1S/C8H8BrNO4/c9-5-1-6-8(13-3-12-6)4(2-14-10)7(5)11/h1,11H,2-3,10H2
InChIKeyVLZINIINVVHBCE-UHFFFAOYSA-N
MW262.06 g/mol
LogP1.27
Rot. Bonds2

About 4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol

4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol (PubChem CID 117409291) has the molecular formula C8H8BrNO4 and a molecular weight of 262.06 g/mol. Its IUPAC name is 4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol
PubChem CID117409291
Molecular FormulaC8H8BrNO4
Molecular Weight262.06 g/mol
Exact Mass260.96
IUPAC Name4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol
SMILESNOCc1c(O)c(Br)cc2c1OCO2
InChIInChI=1S/C8H8BrNO4/c9-5-1-6-8(13-3-12-6)4(2-14-10)7(5)11/h1,11H,2-3,10H2
InChIKeyVLZINIINVVHBCE-UHFFFAOYSA-N
XLogP1.27
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(aminooxymethyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117441552
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
5-(aminooxymethyl)-1,3-benzodioxol-4-ol
CID 117279345
3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one
CID 117464671
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
3-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443600
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
CID 84710343
1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117468385
4-(3-amino-1,2-oxazol-5-yl)-6-bromo-1,3-benzodioxol-5-ol
CID 136966346
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol
CID 117382990

Frequently Asked Questions

What is the IUPAC name of 4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol?
The IUPAC name of 4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol (CID 117409291) is 4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol is NOCc1c(O)c(Br)cc2c1OCO2.
What is the InChIKey of 4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol?
The InChIKey is VLZINIINVVHBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4/c9-5-1-6-8(13-3-12-6)4(2-14-10)7(5)11/h1,11H,2-3,10H2.
What are the key properties of 4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol?
4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol has a molecular weight of 262.06 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117409291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).