1-(2-chlorophenyl)-2,5-dimethylpyrrole

C12H12ClN — CID 4763653

IUPAC1-(2-chlorophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccccc1Cl
InChIInChI=1S/C12H12ClN/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13/h3-8H,1-2H3
InChIKeyIYROTROGAVWCEW-UHFFFAOYSA-N
MW205.69 g/mol
LogP3.75
Rot. Bonds1

About 1-(2-chlorophenyl)-2,5-dimethylpyrrole

1-(2-chlorophenyl)-2,5-dimethylpyrrole (PubChem CID 4763653) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2,5-dimethylpyrrole
PubChem CID4763653
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name1-(2-chlorophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccccc1Cl
InChIInChI=1S/C12H12ClN/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13/h3-8H,1-2H3
InChIKeyIYROTROGAVWCEW-UHFFFAOYSA-N
XLogP3.75
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(2-chlorophenyl)-2,5-dimethylpyrrole (CID 4763653) is 1-(2-chlorophenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(2-chlorophenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(2-chlorophenyl)-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2,5-dimethylpyrrole?
The InChIKey is IYROTROGAVWCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13/h3-8H,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-2,5-dimethylpyrrole?
1-(2-chlorophenyl)-2,5-dimethylpyrrole has a molecular weight of 205.69 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 4763653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).