4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol

C7H7BrFNO3 — CID 117382986

IUPAC4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol
SMILESONCc1cc(Br)c(F)c(O)c1O
InChIInChI=1S/C7H7BrFNO3/c8-4-1-3(2-10-13)6(11)7(12)5(4)9/h1,10-13H,2H2
InChIKeyKIEWDYIORLMXNL-UHFFFAOYSA-N
MW252.04 g/mol
LogP1.48
Rot. Bonds2

About 4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol

4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol (PubChem CID 117382986) has the molecular formula C7H7BrFNO3 and a molecular weight of 252.04 g/mol. Its IUPAC name is 4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol
PubChem CID117382986
Molecular FormulaC7H7BrFNO3
Molecular Weight252.04 g/mol
Exact Mass250.96
IUPAC Name4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol
SMILESONCc1cc(Br)c(F)c(O)c1O
InChIInChI=1S/C7H7BrFNO3/c8-4-1-3(2-10-13)6(11)7(12)5(4)9/h1,10-13H,2H2
InChIKeyKIEWDYIORLMXNL-UHFFFAOYSA-N
XLogP1.48
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.04
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)acetonitrile
CID 84802980
3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal
CID 117411632
2-chloro-3,4-difluoro-6-[(hydroxyamino)methyl]phenol
CID 84780927
N-[(4-bromo-2,3,5-trifluorophenyl)methyl]hydroxylamine
CID 117111115
6-(2-aminoethyl)-4-bromo-2,3-difluorophenol
CID 83900500
4-bromo-2-fluoro-3-methoxy-6-(methylaminomethyl)phenol
CID 84807288
4-bromo-2-fluoro-6-(hydroxymethyl)benzene-1,3-diol
CID 84798374
N-[(3-bromo-5-chloro-4-fluorophenyl)methyl]hydroxylamine
CID 117389561
N-[(5-bromo-2-fluoro-3-methylphenyl)methyl]hydroxylamine
CID 84796697
2,6-difluoro-3-[(hydroxyamino)methyl]phenol
CID 117277165
2-(5-bromo-3-fluoro-2,4-dihydroxyphenyl)acetic acid
CID 84807500
3-bromo-2-chloro-6-[(hydroxyamino)methyl]phenol
CID 84804289

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol (CID 117382986) is 4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol is ONCc1cc(Br)c(F)c(O)c1O.
What is the InChIKey of 4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol?
The InChIKey is KIEWDYIORLMXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFNO3/c8-4-1-3(2-10-13)6(11)7(12)5(4)9/h1,10-13H,2H2.
What are the key properties of 4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol?
4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol has a molecular weight of 252.04 g/mol, XLogP of 1.48, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-6-[(hydroxyamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 117382986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).