4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline

C12H12BrClN2 — CID 82514612

IUPAC4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline
SMILESCc1cc(Br)c(C)n1-c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H12BrClN2/c1-7-5-10(13)8(2)16(7)9-3-4-12(15)11(14)6-9/h3-6H,15H2,1-2H3
InChIKeyTUVQZKUZBICSLI-UHFFFAOYSA-N
MW299.60 g/mol
LogP4.09
Rot. Bonds1

About 4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline

4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline (PubChem CID 82514612) has the molecular formula C12H12BrClN2 and a molecular weight of 299.60 g/mol. Its IUPAC name is 4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline.

Molecular Properties

Compound Name4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline
PubChem CID82514612
Molecular FormulaC12H12BrClN2
Molecular Weight299.60 g/mol
Exact Mass297.99
IUPAC Name4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline
SMILESCc1cc(Br)c(C)n1-c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H12BrClN2/c1-7-5-10(13)8(2)16(7)9-3-4-12(15)11(14)6-9/h3-6H,15H2,1-2H3
InChIKeyTUVQZKUZBICSLI-UHFFFAOYSA-N
XLogP4.09
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline?
The IUPAC name of 4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline (CID 82514612) is 4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline.
What is the SMILES notation for 4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline?
The canonical SMILES for 4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline is Cc1cc(Br)c(C)n1-c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline?
The InChIKey is TUVQZKUZBICSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2/c1-7-5-10(13)8(2)16(7)9-3-4-12(15)11(14)6-9/h3-6H,15H2,1-2H3.
What are the key properties of 4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline?
4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline has a molecular weight of 299.60 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,5-dimethylpyrrol-1-yl)-2-chloroaniline is sourced from PubChem (CID 82514612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).