2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole

C12H12ClN — CID 158338449

IUPAC2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole
SMILESCC1=C(C)N=C(c2cccc(Cl)c2)C1
InChIInChI=1S/C12H12ClN/c1-8-6-12(14-9(8)2)10-4-3-5-11(13)7-10/h3-5,7H,6H2,1-2H3
InChIKeyGQWJBTFBUOSKCR-UHFFFAOYSA-N
MW205.69 g/mol
LogP3.83
Rot. Bonds1

About 2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole

2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole (PubChem CID 158338449) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole
PubChem CID158338449
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole
SMILESCC1=C(C)N=C(c2cccc(Cl)c2)C1
InChIInChI=1S/C12H12ClN/c1-8-6-12(14-9(8)2)10-4-3-5-11(13)7-10/h3-5,7H,6H2,1-2H3
InChIKeyGQWJBTFBUOSKCR-UHFFFAOYSA-N
XLogP3.83
TPSA12.36 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 ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole?
The IUPAC name of 2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole (CID 158338449) is 2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole.
What is the SMILES notation for 2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole?
The canonical SMILES for 2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole is CC1=C(C)N=C(c2cccc(Cl)c2)C1.
What is the InChIKey of 2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole?
The InChIKey is GQWJBTFBUOSKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN/c1-8-6-12(14-9(8)2)10-4-3-5-11(13)7-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole?
2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole has a molecular weight of 205.69 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4,5-dimethyl-3H-pyrrole is sourced from PubChem (CID 158338449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).