4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine

C6H6BrN — CID 71309375

IUPAC4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine
SMILESN[13c]1[13cH][13cH][13c](Br)[13cH][13cH]1
InChIInChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyWDFQBORIUYODSI-IDEBNGHGSA-N
MW177.98 g/mol
LogP2.03
Rot. Bonds

About 4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine

4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine (PubChem CID 71309375) has the molecular formula C6H6BrN and a molecular weight of 177.98 g/mol. Its IUPAC name is 4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine
PubChem CID71309375
Molecular FormulaC6H6BrN
Molecular Weight177.98 g/mol
Exact Mass176.99
IUPAC Name4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine
SMILESN[13c]1[13cH][13cH][13c](Br)[13cH][13cH]1
InChIInChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyWDFQBORIUYODSI-IDEBNGHGSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.98
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine?
The IUPAC name of 4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine (CID 71309375) is 4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine.
What is the SMILES notation for 4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine?
The canonical SMILES for 4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine is N[13c]1[13cH][13cH][13c](Br)[13cH][13cH]1.
What is the InChIKey of 4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine?
The InChIKey is WDFQBORIUYODSI-IDEBNGHGSA-N. The full InChI is InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of 4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine?
4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine has a molecular weight of 177.98 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine is sourced from PubChem (CID 71309375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).