(3-bromo-2-methoxyphenyl)-methoxy-oxoazanium

C8H9BrNO3+ — CID 178109905

IUPAC(3-bromo-2-methoxyphenyl)-methoxy-oxoazanium
SMILESCOc1c(Br)cccc1[N+](=O)OC
InChIInChI=1S/C8H9BrNO3/c1-12-8-6(9)4-3-5-7(8)10(11)13-2/h3-5H,1-2H3/q+1
InChIKeyQVZJCXFKLQVXHA-UHFFFAOYSA-N
MW247.07 g/mol
LogP2.43
Rot. Bonds3

About (3-bromo-2-methoxyphenyl)-methoxy-oxoazanium

(3-bromo-2-methoxyphenyl)-methoxy-oxoazanium (PubChem CID 178109905) has the molecular formula C8H9BrNO3+ and a molecular weight of 247.07 g/mol. Its IUPAC name is (3-bromo-2-methoxyphenyl)-methoxy-oxoazanium.

Molecular Properties

Compound Name(3-bromo-2-methoxyphenyl)-methoxy-oxoazanium
PubChem CID178109905
Molecular FormulaC8H9BrNO3+
Molecular Weight247.07 g/mol
Exact Mass245.98
IUPAC Name(3-bromo-2-methoxyphenyl)-methoxy-oxoazanium
SMILESCOc1c(Br)cccc1[N+](=O)OC
InChIInChI=1S/C8H9BrNO3/c1-12-8-6(9)4-3-5-7(8)10(11)13-2/h3-5H,1-2H3/q+1
InChIKeyQVZJCXFKLQVXHA-UHFFFAOYSA-N
XLogP2.43
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.07
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methoxyphenyl)-methoxy-oxoazanium?
The IUPAC name of (3-bromo-2-methoxyphenyl)-methoxy-oxoazanium (CID 178109905) is (3-bromo-2-methoxyphenyl)-methoxy-oxoazanium.
What is the SMILES notation for (3-bromo-2-methoxyphenyl)-methoxy-oxoazanium?
The canonical SMILES for (3-bromo-2-methoxyphenyl)-methoxy-oxoazanium is COc1c(Br)cccc1[N+](=O)OC.
What is the InChIKey of (3-bromo-2-methoxyphenyl)-methoxy-oxoazanium?
The InChIKey is QVZJCXFKLQVXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrNO3/c1-12-8-6(9)4-3-5-7(8)10(11)13-2/h3-5H,1-2H3/q+1.
What are the key properties of (3-bromo-2-methoxyphenyl)-methoxy-oxoazanium?
(3-bromo-2-methoxyphenyl)-methoxy-oxoazanium has a molecular weight of 247.07 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methoxyphenyl)-methoxy-oxoazanium is sourced from PubChem (CID 178109905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).