[2-(2-bromoethoxy)phenyl]-oxoazanium

C8H9BrNO2+ — CID 140662242

IUPAC[2-(2-bromoethoxy)phenyl]-oxoazanium
SMILESO=[NH+]c1ccccc1OCCBr
InChIInChI=1S/C8H8BrNO2/c9-5-6-12-8-4-2-1-3-7(8)10-11/h1-4H,5-6H2/p+1
InChIKeyLWQQLTQBISGMFR-UHFFFAOYSA-O
MW231.07 g/mol
LogP0.94
Rot. Bonds4

About [2-(2-bromoethoxy)phenyl]-oxoazanium

[2-(2-bromoethoxy)phenyl]-oxoazanium (PubChem CID 140662242) has the molecular formula C8H9BrNO2+ and a molecular weight of 231.07 g/mol. Its IUPAC name is [2-(2-bromoethoxy)phenyl]-oxoazanium.

Molecular Properties

Compound Name[2-(2-bromoethoxy)phenyl]-oxoazanium
PubChem CID140662242
Molecular FormulaC8H9BrNO2+
Molecular Weight231.07 g/mol
Exact Mass229.98
IUPAC Name[2-(2-bromoethoxy)phenyl]-oxoazanium
SMILESO=[NH+]c1ccccc1OCCBr
InChIInChI=1S/C8H8BrNO2/c9-5-6-12-8-4-2-1-3-7(8)10-11/h1-4H,5-6H2/p+1
InChIKeyLWQQLTQBISGMFR-UHFFFAOYSA-O
XLogP0.94
TPSA40.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.07
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-hydroxybut-2-ynoxy)phenyl]-oxoazanium
CID 144946267
1-(2-bromoethoxy)-2-(chloromethyl)benzene
CID 155667771
2-(5-bromopentoxy)phenol
CID 13197601
2-(12-bromododecoxy)phenolate
CID 100985247
1-(3-bromopropoxy)-2-ethylbenzene
CID 43364278
1-(6-bromohexoxy)-2-(chloromethoxy)benzene
CID 54415584
2-[2-(2-bromoethoxy)phenyl]benzotriazole
CID 149338727
1,2-bis(2-fluoroethoxy)benzene
CID 15058677
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
1-(2-bromoethoxy)-2-[(4-chlorophenyl)methyl]benzene
CID 56925902
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene
CID 70224687

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethoxy)phenyl]-oxoazanium?
The IUPAC name of [2-(2-bromoethoxy)phenyl]-oxoazanium (CID 140662242) is [2-(2-bromoethoxy)phenyl]-oxoazanium.
What is the SMILES notation for [2-(2-bromoethoxy)phenyl]-oxoazanium?
The canonical SMILES for [2-(2-bromoethoxy)phenyl]-oxoazanium is O=[NH+]c1ccccc1OCCBr.
What is the InChIKey of [2-(2-bromoethoxy)phenyl]-oxoazanium?
The InChIKey is LWQQLTQBISGMFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8BrNO2/c9-5-6-12-8-4-2-1-3-7(8)10-11/h1-4H,5-6H2/p+1.
What are the key properties of [2-(2-bromoethoxy)phenyl]-oxoazanium?
[2-(2-bromoethoxy)phenyl]-oxoazanium has a molecular weight of 231.07 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethoxy)phenyl]-oxoazanium is sourced from PubChem (CID 140662242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).