2,3,4,5,6-pentabromoaniline

C6H2Br5N — CID 3014769

IUPAC2,3,4,5,6-pentabromoaniline
SMILESNc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6H2Br5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
InChIKeyVPFMJGCHDCVATR-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.08
Rot. Bonds

About 2,3,4,5,6-pentabromoaniline

2,3,4,5,6-pentabromoaniline (PubChem CID 3014769) has the molecular formula C6H2Br5N and a molecular weight of 487.61 g/mol. Its IUPAC name is 2,3,4,5,6-pentabromoaniline.

Molecular Properties

Compound Name2,3,4,5,6-pentabromoaniline
PubChem CID3014769
Molecular FormulaC6H2Br5N
Molecular Weight487.61 g/mol
Exact Mass482.61
IUPAC Name2,3,4,5,6-pentabromoaniline
SMILESNc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6H2Br5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
InChIKeyVPFMJGCHDCVATR-UHFFFAOYSA-N
XLogP5.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentabromoaniline?
The IUPAC name of 2,3,4,5,6-pentabromoaniline (CID 3014769) is 2,3,4,5,6-pentabromoaniline.
What is the SMILES notation for 2,3,4,5,6-pentabromoaniline?
The canonical SMILES for 2,3,4,5,6-pentabromoaniline is Nc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4,5,6-pentabromoaniline?
The InChIKey is VPFMJGCHDCVATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2.
What are the key properties of 2,3,4,5,6-pentabromoaniline?
2,3,4,5,6-pentabromoaniline has a molecular weight of 487.61 g/mol, XLogP of 5.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentabromoaniline is sourced from PubChem (CID 3014769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).