4-bromopyridine-2,3,6-triamine;4-chloroaniline

C11H13BrClN5 — CID 145039491

IUPAC4-bromopyridine-2,3,6-triamine;4-chloroaniline
SMILESNc1cc(Br)c(N)c(N)n1.Nc1ccc(Cl)cc1
InChIInChI=1S/C6H6ClN.C5H7BrN4/c7-5-1-3-6(8)4-2-5;6-2-1-3(7)10-5(9)4(2)8/h1-4H,8H2;1H,8H2,(H4,7,9,10)
InChIKeyHRRNSCVTSHDVDV-UHFFFAOYSA-N
MW330.62 g/mol
LogP2.51
Rot. Bonds

About 4-bromopyridine-2,3,6-triamine;4-chloroaniline

4-bromopyridine-2,3,6-triamine;4-chloroaniline (PubChem CID 145039491) has the molecular formula C11H13BrClN5 and a molecular weight of 330.62 g/mol. Its IUPAC name is 4-bromopyridine-2,3,6-triamine;4-chloroaniline.

Molecular Properties

Compound Name4-bromopyridine-2,3,6-triamine;4-chloroaniline
PubChem CID145039491
Molecular FormulaC11H13BrClN5
Molecular Weight330.62 g/mol
Exact Mass329.00
IUPAC Name4-bromopyridine-2,3,6-triamine;4-chloroaniline
SMILESNc1cc(Br)c(N)c(N)n1.Nc1ccc(Cl)cc1
InChIInChI=1S/C6H6ClN.C5H7BrN4/c7-5-1-3-6(8)4-2-5;6-2-1-3(7)10-5(9)4(2)8/h1-4H,8H2;1H,8H2,(H4,7,9,10)
InChIKeyHRRNSCVTSHDVDV-UHFFFAOYSA-N
XLogP2.51
TPSA116.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.62
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-bromopyridine-2,3,6-triamine;4-chloroaniline?
The IUPAC name of 4-bromopyridine-2,3,6-triamine;4-chloroaniline (CID 145039491) is 4-bromopyridine-2,3,6-triamine;4-chloroaniline.
What is the SMILES notation for 4-bromopyridine-2,3,6-triamine;4-chloroaniline?
The canonical SMILES for 4-bromopyridine-2,3,6-triamine;4-chloroaniline is Nc1cc(Br)c(N)c(N)n1.Nc1ccc(Cl)cc1.
What is the InChIKey of 4-bromopyridine-2,3,6-triamine;4-chloroaniline?
The InChIKey is HRRNSCVTSHDVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN.C5H7BrN4/c7-5-1-3-6(8)4-2-5;6-2-1-3(7)10-5(9)4(2)8/h1-4H,8H2;1H,8H2,(H4,7,9,10).
What are the key properties of 4-bromopyridine-2,3,6-triamine;4-chloroaniline?
4-bromopyridine-2,3,6-triamine;4-chloroaniline has a molecular weight of 330.62 g/mol, XLogP of 2.51, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridine-2,3,6-triamine;4-chloroaniline is sourced from PubChem (CID 145039491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).