1-(3,4-dimethylphenyl)pyrrole

C12H13N — CID 4123753

IUPAC1-(3,4-dimethylphenyl)pyrrole
SMILESCc1ccc(-n2cccc2)cc1C
InChIInChI=1S/C12H13N/c1-10-5-6-12(9-11(10)2)13-7-3-4-8-13/h3-9H,1-2H3
InChIKeyVCLKRNGEWADHGI-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.09
Rot. Bonds1

About 1-(3,4-dimethylphenyl)pyrrole

1-(3,4-dimethylphenyl)pyrrole (PubChem CID 4123753) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)pyrrole.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)pyrrole
PubChem CID4123753
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name1-(3,4-dimethylphenyl)pyrrole
SMILESCc1ccc(-n2cccc2)cc1C
InChIInChI=1S/C12H13N/c1-10-5-6-12(9-11(10)2)13-7-3-4-8-13/h3-9H,1-2H3
InChIKeyVCLKRNGEWADHGI-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 1-(3,4-dimethylphenyl)pyrrole?
The IUPAC name of 1-(3,4-dimethylphenyl)pyrrole (CID 4123753) is 1-(3,4-dimethylphenyl)pyrrole.
What is the SMILES notation for 1-(3,4-dimethylphenyl)pyrrole?
The canonical SMILES for 1-(3,4-dimethylphenyl)pyrrole is Cc1ccc(-n2cccc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)pyrrole?
The InChIKey is VCLKRNGEWADHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-10-5-6-12(9-11(10)2)13-7-3-4-8-13/h3-9H,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)pyrrole?
1-(3,4-dimethylphenyl)pyrrole 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 1-(3,4-dimethylphenyl)pyrrole is sourced from PubChem (CID 4123753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).