3-bromo-4-indazol-1-ylaniline

C13H10BrN3 — CID 62140535

IUPAC3-bromo-4-indazol-1-ylaniline
SMILESNc1ccc(-n2ncc3ccccc32)c(Br)c1
InChIInChI=1S/C13H10BrN3/c14-11-7-10(15)5-6-13(11)17-12-4-2-1-3-9(12)8-16-17/h1-8H,15H2
InChIKeyWQQZILOMADCMPR-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.37
Rot. Bonds1

About 3-bromo-4-indazol-1-ylaniline

3-bromo-4-indazol-1-ylaniline (PubChem CID 62140535) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-bromo-4-indazol-1-ylaniline.

Molecular Properties

Compound Name3-bromo-4-indazol-1-ylaniline
PubChem CID62140535
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name3-bromo-4-indazol-1-ylaniline
SMILESNc1ccc(-n2ncc3ccccc32)c(Br)c1
InChIInChI=1S/C13H10BrN3/c14-11-7-10(15)5-6-13(11)17-12-4-2-1-3-9(12)8-16-17/h1-8H,15H2
InChIKeyWQQZILOMADCMPR-UHFFFAOYSA-N
XLogP3.37
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-indazol-1-ylaniline?
The IUPAC name of 3-bromo-4-indazol-1-ylaniline (CID 62140535) is 3-bromo-4-indazol-1-ylaniline.
What is the SMILES notation for 3-bromo-4-indazol-1-ylaniline?
The canonical SMILES for 3-bromo-4-indazol-1-ylaniline is Nc1ccc(-n2ncc3ccccc32)c(Br)c1.
What is the InChIKey of 3-bromo-4-indazol-1-ylaniline?
The InChIKey is WQQZILOMADCMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3/c14-11-7-10(15)5-6-13(11)17-12-4-2-1-3-9(12)8-16-17/h1-8H,15H2.
What are the key properties of 3-bromo-4-indazol-1-ylaniline?
3-bromo-4-indazol-1-ylaniline has a molecular weight of 288.15 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-indazol-1-ylaniline is sourced from PubChem (CID 62140535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).