4-bromocyclohexa-1,3,5-trien-1-amine

C6H5BrN+ — CID 138976423

IUPAC4-bromocyclohexa-1,3,5-trien-1-amine
SMILESNC1=C[C+]=C(Br)C=C1
InChIInChI=1S/C6H5BrN/c7-5-1-3-6(8)4-2-5/h1,3-4H,8H2/q+1
InChIKeyWSWVJMIWARZLOJ-UHFFFAOYSA-N
MW171.02 g/mol
LogP1.48
Rot. Bonds

About 4-bromocyclohexa-1,3,5-trien-1-amine

4-bromocyclohexa-1,3,5-trien-1-amine (PubChem CID 138976423) has the molecular formula C6H5BrN+ and a molecular weight of 171.02 g/mol. Its IUPAC name is 4-bromocyclohexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-bromocyclohexa-1,3,5-trien-1-amine
PubChem CID138976423
Molecular FormulaC6H5BrN+
Molecular Weight171.02 g/mol
Exact Mass169.96
IUPAC Name4-bromocyclohexa-1,3,5-trien-1-amine
SMILESNC1=C[C+]=C(Br)C=C1
InChIInChI=1S/C6H5BrN/c7-5-1-3-6(8)4-2-5/h1,3-4H,8H2/q+1
InChIKeyWSWVJMIWARZLOJ-UHFFFAOYSA-N
XLogP1.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromocyclohexa-1,3,5-trien-1-amine?
The IUPAC name of 4-bromocyclohexa-1,3,5-trien-1-amine (CID 138976423) is 4-bromocyclohexa-1,3,5-trien-1-amine.
What is the SMILES notation for 4-bromocyclohexa-1,3,5-trien-1-amine?
The canonical SMILES for 4-bromocyclohexa-1,3,5-trien-1-amine is NC1=C[C+]=C(Br)C=C1.
What is the InChIKey of 4-bromocyclohexa-1,3,5-trien-1-amine?
The InChIKey is WSWVJMIWARZLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN/c7-5-1-3-6(8)4-2-5/h1,3-4H,8H2/q+1.
What are the key properties of 4-bromocyclohexa-1,3,5-trien-1-amine?
4-bromocyclohexa-1,3,5-trien-1-amine has a molecular weight of 171.02 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromocyclohexa-1,3,5-trien-1-amine is sourced from PubChem (CID 138976423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).