2-bromo-N-ethyl-N-oxidoaniline

C8H9BrNO- — CID 163570782

IUPAC2-bromo-N-ethyl-N-oxidoaniline
SMILESCCN([O-])c1ccccc1Br
InChIInChI=1S/C8H9BrNO/c1-2-10(11)8-6-4-3-5-7(8)9/h3-6H,2H2,1H3/q-1
InChIKeyJTXAIJUUIKYCNM-UHFFFAOYSA-N
MW215.07 g/mol
LogP2.77
Rot. Bonds2

About 2-bromo-N-ethyl-N-oxidoaniline

2-bromo-N-ethyl-N-oxidoaniline (PubChem CID 163570782) has the molecular formula C8H9BrNO- and a molecular weight of 215.07 g/mol. Its IUPAC name is 2-bromo-N-ethyl-N-oxidoaniline.

Molecular Properties

Compound Name2-bromo-N-ethyl-N-oxidoaniline
PubChem CID163570782
Molecular FormulaC8H9BrNO-
Molecular Weight215.07 g/mol
Exact Mass213.99
IUPAC Name2-bromo-N-ethyl-N-oxidoaniline
SMILESCCN([O-])c1ccccc1Br
InChIInChI=1S/C8H9BrNO/c1-2-10(11)8-6-4-3-5-7(8)9/h3-6H,2H2,1H3/q-1
InChIKeyJTXAIJUUIKYCNM-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.07
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bromo-N-ethyl-N-oxidoaniline?
The IUPAC name of 2-bromo-N-ethyl-N-oxidoaniline (CID 163570782) is 2-bromo-N-ethyl-N-oxidoaniline.
What is the SMILES notation for 2-bromo-N-ethyl-N-oxidoaniline?
The canonical SMILES for 2-bromo-N-ethyl-N-oxidoaniline is CCN([O-])c1ccccc1Br.
What is the InChIKey of 2-bromo-N-ethyl-N-oxidoaniline?
The InChIKey is JTXAIJUUIKYCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrNO/c1-2-10(11)8-6-4-3-5-7(8)9/h3-6H,2H2,1H3/q-1.
What are the key properties of 2-bromo-N-ethyl-N-oxidoaniline?
2-bromo-N-ethyl-N-oxidoaniline has a molecular weight of 215.07 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-N-oxidoaniline is sourced from PubChem (CID 163570782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).