2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline

C13H8BrCl2N5 — CID 81256178

IUPAC2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline
SMILESNc1cccc(Cl)c1-c1nnnn1-c1cc(Cl)ccc1Br
InChIInChI=1S/C13H8BrCl2N5/c14-8-5-4-7(15)6-11(8)21-13(18-19-20-21)12-9(16)2-1-3-10(12)17/h1-6H,17H2
InChIKeyGNVAWJHVSHIKLU-UHFFFAOYSA-N
MW385.05 g/mol
LogP3.98
Rot. Bonds2

About 2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline

2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline (PubChem CID 81256178) has the molecular formula C13H8BrCl2N5 and a molecular weight of 385.05 g/mol. Its IUPAC name is 2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline.

Molecular Properties

Compound Name2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline
PubChem CID81256178
Molecular FormulaC13H8BrCl2N5
Molecular Weight385.05 g/mol
Exact Mass382.93
IUPAC Name2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline
SMILESNc1cccc(Cl)c1-c1nnnn1-c1cc(Cl)ccc1Br
InChIInChI=1S/C13H8BrCl2N5/c14-8-5-4-7(15)6-11(8)21-13(18-19-20-21)12-9(16)2-1-3-10(12)17/h1-6H,17H2
InChIKeyGNVAWJHVSHIKLU-UHFFFAOYSA-N
XLogP3.98
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.05
LogP ≤ 53.98
H-Bond Donors ≤ 51
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 2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline?
The IUPAC name of 2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline (CID 81256178) is 2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline.
What is the SMILES notation for 2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline?
The canonical SMILES for 2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline is Nc1cccc(Cl)c1-c1nnnn1-c1cc(Cl)ccc1Br.
What is the InChIKey of 2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline?
The InChIKey is GNVAWJHVSHIKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2N5/c14-8-5-4-7(15)6-11(8)21-13(18-19-20-21)12-9(16)2-1-3-10(12)17/h1-6H,17H2.
What are the key properties of 2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline?
2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline has a molecular weight of 385.05 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-5-chlorophenyl)tetrazol-5-yl]-3-chloroaniline is sourced from PubChem (CID 81256178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).