2,6-dibromoaniline;3,5-dibromoaniline

C12H10Br4N2 — CID 139537880

IUPAC2,6-dibromoaniline;3,5-dibromoaniline
SMILESNc1c(Br)cccc1Br.Nc1cc(Br)cc(Br)c1
InChIInChI=1S/2C6H5Br2N/c7-4-1-5(8)3-6(9)2-4;7-4-2-1-3-5(8)6(4)9/h2*1-3H,9H2
InChIKeyLFODMCAQUQOALP-UHFFFAOYSA-N
MW501.84 g/mol
LogP5.59
Rot. Bonds

About 2,6-dibromoaniline;3,5-dibromoaniline

2,6-dibromoaniline;3,5-dibromoaniline (PubChem CID 139537880) has the molecular formula C12H10Br4N2 and a molecular weight of 501.84 g/mol. Its IUPAC name is 2,6-dibromoaniline;3,5-dibromoaniline.

Molecular Properties

Compound Name2,6-dibromoaniline;3,5-dibromoaniline
PubChem CID139537880
Molecular FormulaC12H10Br4N2
Molecular Weight501.84 g/mol
Exact Mass497.76
IUPAC Name2,6-dibromoaniline;3,5-dibromoaniline
SMILESNc1c(Br)cccc1Br.Nc1cc(Br)cc(Br)c1
InChIInChI=1S/2C6H5Br2N/c7-4-1-5(8)3-6(9)2-4;7-4-2-1-3-5(8)6(4)9/h2*1-3H,9H2
InChIKeyLFODMCAQUQOALP-UHFFFAOYSA-N
XLogP5.59
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.84
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromoaniline;3,5-dibromoaniline?
The IUPAC name of 2,6-dibromoaniline;3,5-dibromoaniline (CID 139537880) is 2,6-dibromoaniline;3,5-dibromoaniline.
What is the SMILES notation for 2,6-dibromoaniline;3,5-dibromoaniline?
The canonical SMILES for 2,6-dibromoaniline;3,5-dibromoaniline is Nc1c(Br)cccc1Br.Nc1cc(Br)cc(Br)c1.
What is the InChIKey of 2,6-dibromoaniline;3,5-dibromoaniline?
The InChIKey is LFODMCAQUQOALP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5Br2N/c7-4-1-5(8)3-6(9)2-4;7-4-2-1-3-5(8)6(4)9/h2*1-3H,9H2.
What are the key properties of 2,6-dibromoaniline;3,5-dibromoaniline?
2,6-dibromoaniline;3,5-dibromoaniline has a molecular weight of 501.84 g/mol, XLogP of 5.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromoaniline;3,5-dibromoaniline is sourced from PubChem (CID 139537880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).