5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole

C12H15N — CID 86058086

IUPAC5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole
SMILESCc1ccc(C2=NCCC2)cc1C
InChIInChI=1S/C12H15N/c1-9-5-6-11(8-10(9)2)12-4-3-7-13-12/h5-6,8H,3-4,7H2,1-2H3
InChIKeyXKZKKWHVKLYCHX-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.89
Rot. Bonds1

About 5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole

5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 86058086) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole
PubChem CID86058086
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole
SMILESCc1ccc(C2=NCCC2)cc1C
InChIInChI=1S/C12H15N/c1-9-5-6-11(8-10(9)2)12-4-3-7-13-12/h5-6,8H,3-4,7H2,1-2H3
InChIKeyXKZKKWHVKLYCHX-UHFFFAOYSA-N
XLogP2.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole (CID 86058086) is 5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole is Cc1ccc(C2=NCCC2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is XKZKKWHVKLYCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-9-5-6-11(8-10(9)2)12-4-3-7-13-12/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole?
5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 173.26 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 86058086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).