3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol

C7H7BrFNO3 — CID 117382990

IUPAC3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol
SMILESNOCc1c(O)c(O)cc(Br)c1F
InChIInChI=1S/C7H7BrFNO3/c8-4-1-5(11)7(12)3(2-13-10)6(4)9/h1,11-12H,2,10H2
InChIKeyGDNBAMXROLUNBF-UHFFFAOYSA-N
MW252.04 g/mol
LogP1.39
Rot. Bonds2

About 3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol

3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol (PubChem CID 117382990) has the molecular formula C7H7BrFNO3 and a molecular weight of 252.04 g/mol. Its IUPAC name is 3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol
PubChem CID117382990
Molecular FormulaC7H7BrFNO3
Molecular Weight252.04 g/mol
Exact Mass250.96
IUPAC Name3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol
SMILESNOCc1c(O)c(O)cc(Br)c1F
InChIInChI=1S/C7H7BrFNO3/c8-4-1-5(11)7(12)3(2-13-10)6(4)9/h1,11-12H,2,10H2
InChIKeyGDNBAMXROLUNBF-UHFFFAOYSA-N
XLogP1.39
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.04
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol
CID 117378174
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
6-(aminooxymethyl)-5-chlorobenzene-1,2,4-triol
CID 117294298
O-[(3-bromo-6-chloro-2-fluorophenyl)methyl]hydroxylamine
CID 117389548
2-(2-aminoethyl)-4-bromo-3,6-difluorophenol
CID 117383018
5-(aminooxymethyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117441552
4,5-dibromo-3-fluorobenzene-1,2-diol
CID 142181565
4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol
CID 117409291
2-(aminooxymethyl)-3-chloro-6-fluorophenol
CID 117282772
2-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)acetic acid
CID 117416359
2-(3-aminopropyl)-6-bromo-3,4-difluorophenol
CID 83902395
2-bromo-6-fluorobenzene-1,4-diol
CID 84674762

Frequently Asked Questions

What is the IUPAC name of 3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol?
The IUPAC name of 3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol (CID 117382990) is 3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol.
What is the SMILES notation for 3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol?
The canonical SMILES for 3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol is NOCc1c(O)c(O)cc(Br)c1F.
What is the InChIKey of 3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol?
The InChIKey is GDNBAMXROLUNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFNO3/c8-4-1-5(11)7(12)3(2-13-10)6(4)9/h1,11-12H,2,10H2.
What are the key properties of 3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol?
3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol has a molecular weight of 252.04 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminooxymethyl)-5-bromo-4-fluorobenzene-1,2-diol is sourced from PubChem (CID 117382990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).