3,4-dimethyl-1-phenylpyrrole

C12H13N — CID 13107485

IUPAC3,4-dimethyl-1-phenylpyrrole
SMILESCc1cn(-c2ccccc2)cc1C
InChIInChI=1S/C12H13N/c1-10-8-13(9-11(10)2)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyOJIIFPPWNPPQNF-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.09
Rot. Bonds1

About 3,4-dimethyl-1-phenylpyrrole

3,4-dimethyl-1-phenylpyrrole (PubChem CID 13107485) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3,4-dimethyl-1-phenylpyrrole.

Molecular Properties

Compound Name3,4-dimethyl-1-phenylpyrrole
PubChem CID13107485
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3,4-dimethyl-1-phenylpyrrole
SMILESCc1cn(-c2ccccc2)cc1C
InChIInChI=1S/C12H13N/c1-10-8-13(9-11(10)2)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyOJIIFPPWNPPQNF-UHFFFAOYSA-N
XLogP3.09
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-phenylpyrrole?
The IUPAC name of 3,4-dimethyl-1-phenylpyrrole (CID 13107485) is 3,4-dimethyl-1-phenylpyrrole.
What is the SMILES notation for 3,4-dimethyl-1-phenylpyrrole?
The canonical SMILES for 3,4-dimethyl-1-phenylpyrrole is Cc1cn(-c2ccccc2)cc1C.
What is the InChIKey of 3,4-dimethyl-1-phenylpyrrole?
The InChIKey is OJIIFPPWNPPQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-10-8-13(9-11(10)2)12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of 3,4-dimethyl-1-phenylpyrrole?
3,4-dimethyl-1-phenylpyrrole has a molecular weight of 171.24 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-phenylpyrrole is sourced from PubChem (CID 13107485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).