2-bromo-N,N-dideuterioaniline

C6H6BrN — CID 131852232

IUPAC2-bromo-N,N-dideuterioaniline
SMILES[2H]N([2H])c1ccccc1Br
InChIInChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2/i/hD2
InChIKeyAOPBDRUWRLBSDB-ZSJDYOACSA-N
MW174.04 g/mol
LogP2.03
Rot. Bonds1

About 2-bromo-N,N-dideuterioaniline

2-bromo-N,N-dideuterioaniline (PubChem CID 131852232) has the molecular formula C6H6BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is 2-bromo-N,N-dideuterioaniline.

Molecular Properties

Compound Name2-bromo-N,N-dideuterioaniline
PubChem CID131852232
Molecular FormulaC6H6BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name2-bromo-N,N-dideuterioaniline
SMILES[2H]N([2H])c1ccccc1Br
InChIInChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2/i/hD2
InChIKeyAOPBDRUWRLBSDB-ZSJDYOACSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.04
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-dideuterioaniline?
The IUPAC name of 2-bromo-N,N-dideuterioaniline (CID 131852232) is 2-bromo-N,N-dideuterioaniline.
What is the SMILES notation for 2-bromo-N,N-dideuterioaniline?
The canonical SMILES for 2-bromo-N,N-dideuterioaniline is [2H]N([2H])c1ccccc1Br.
What is the InChIKey of 2-bromo-N,N-dideuterioaniline?
The InChIKey is AOPBDRUWRLBSDB-ZSJDYOACSA-N. The full InChI is InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2/i/hD2.
What are the key properties of 2-bromo-N,N-dideuterioaniline?
2-bromo-N,N-dideuterioaniline has a molecular weight of 174.04 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-dideuterioaniline is sourced from PubChem (CID 131852232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).