2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline

C12H12Cl2N2 — CID 82513973

IUPAC2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline
SMILESCc1cc(Cl)c(C)n1-c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2/c1-7-5-10(13)8(2)16(7)9-3-4-12(15)11(14)6-9/h3-6H,15H2,1-2H3
InChIKeyIGTQVEIBSAZRNL-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.98
Rot. Bonds1

About 2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline

2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline (PubChem CID 82513973) has the molecular formula C12H12Cl2N2 and a molecular weight of 255.15 g/mol. Its IUPAC name is 2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline
PubChem CID82513973
Molecular FormulaC12H12Cl2N2
Molecular Weight255.15 g/mol
Exact Mass254.04
IUPAC Name2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline
SMILESCc1cc(Cl)c(C)n1-c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2/c1-7-5-10(13)8(2)16(7)9-3-4-12(15)11(14)6-9/h3-6H,15H2,1-2H3
InChIKeyIGTQVEIBSAZRNL-UHFFFAOYSA-N
XLogP3.98
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.98
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 2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline?
The IUPAC name of 2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline (CID 82513973) is 2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline.
What is the SMILES notation for 2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline?
The canonical SMILES for 2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline is Cc1cc(Cl)c(C)n1-c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline?
The InChIKey is IGTQVEIBSAZRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2/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 2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline?
2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline has a molecular weight of 255.15 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-chloro-2,5-dimethylpyrrol-1-yl)aniline is sourced from PubChem (CID 82513973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).