5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol

C7H7ClFNO3 — CID 117296925

IUPAC5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol
SMILESONCc1c(O)c(O)cc(Cl)c1F
InChIInChI=1S/C7H7ClFNO3/c8-4-1-5(11)7(12)3(2-10-13)6(4)9/h1,10-13H,2H2
InChIKeyQRKQJEKVRCQLLA-UHFFFAOYSA-N
MW207.59 g/mol
LogP1.37
Rot. Bonds2

About 5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol

5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol (PubChem CID 117296925) has the molecular formula C7H7ClFNO3 and a molecular weight of 207.59 g/mol. Its IUPAC name is 5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol
PubChem CID117296925
Molecular FormulaC7H7ClFNO3
Molecular Weight207.59 g/mol
Exact Mass207.01
IUPAC Name5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol
SMILESONCc1c(O)c(O)cc(Cl)c1F
InChIInChI=1S/C7H7ClFNO3/c8-4-1-5(11)7(12)3(2-10-13)6(4)9/h1,10-13H,2H2
InChIKeyQRKQJEKVRCQLLA-UHFFFAOYSA-N
XLogP1.37
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.59
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol?
The IUPAC name of 5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol (CID 117296925) is 5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol?
The canonical SMILES for 5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol is ONCc1c(O)c(O)cc(Cl)c1F.
What is the InChIKey of 5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol?
The InChIKey is QRKQJEKVRCQLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClFNO3/c8-4-1-5(11)7(12)3(2-10-13)6(4)9/h1,10-13H,2H2.
What are the key properties of 5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol?
5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol has a molecular weight of 207.59 g/mol, XLogP of 1.37, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-3-[(hydroxyamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 117296925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).