(6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium

C7H7BrFN2O2+ — CID 123960392

IUPAC(6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium
SMILESCO[N+](=O)c1c(N)ccc(Br)c1F
InChIInChI=1S/C7H7BrFN2O2/c1-13-11(12)7-5(10)3-2-4(8)6(7)9/h2-3H,10H2,1H3/q+1
InChIKeyCCIVTXTWJQGKCG-UHFFFAOYSA-N
MW250.05 g/mol
LogP2.14
Rot. Bonds2

About (6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium

(6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium (PubChem CID 123960392) has the molecular formula C7H7BrFN2O2+ and a molecular weight of 250.05 g/mol. Its IUPAC name is (6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium.

Molecular Properties

Compound Name(6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium
PubChem CID123960392
Molecular FormulaC7H7BrFN2O2+
Molecular Weight250.05 g/mol
Exact Mass248.97
IUPAC Name(6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium
SMILESCO[N+](=O)c1c(N)ccc(Br)c1F
InChIInChI=1S/C7H7BrFN2O2/c1-13-11(12)7-5(10)3-2-4(8)6(7)9/h2-3H,10H2,1H3/q+1
InChIKeyCCIVTXTWJQGKCG-UHFFFAOYSA-N
XLogP2.14
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 (6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium?
The IUPAC name of (6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium (CID 123960392) is (6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium.
What is the SMILES notation for (6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium?
The canonical SMILES for (6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium is CO[N+](=O)c1c(N)ccc(Br)c1F.
What is the InChIKey of (6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium?
The InChIKey is CCIVTXTWJQGKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFN2O2/c1-13-11(12)7-5(10)3-2-4(8)6(7)9/h2-3H,10H2,1H3/q+1.
What are the key properties of (6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium?
(6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium has a molecular weight of 250.05 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-bromo-2-fluorophenyl)-methoxy-oxoazanium is sourced from PubChem (CID 123960392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).