3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole

C12H21N — CID 70348156

IUPAC3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole
SMILESCc1c(C(C)C)[nH]c(C(C)C)c1C
InChIInChI=1S/C12H21N/c1-7(2)11-9(5)10(6)12(13-11)8(3)4/h7-8,13H,1-6H3
InChIKeyKKDZAEKJJRIDAS-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.88
Rot. Bonds2

About 3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole

3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole (PubChem CID 70348156) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole.

Molecular Properties

Compound Name3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole
PubChem CID70348156
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole
SMILESCc1c(C(C)C)[nH]c(C(C)C)c1C
InChIInChI=1S/C12H21N/c1-7(2)11-9(5)10(6)12(13-11)8(3)4/h7-8,13H,1-6H3
InChIKeyKKDZAEKJJRIDAS-UHFFFAOYSA-N
XLogP3.88
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole?
The IUPAC name of 3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole (CID 70348156) is 3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole.
What is the SMILES notation for 3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole?
The canonical SMILES for 3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole is Cc1c(C(C)C)[nH]c(C(C)C)c1C.
What is the InChIKey of 3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole?
The InChIKey is KKDZAEKJJRIDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-7(2)11-9(5)10(6)12(13-11)8(3)4/h7-8,13H,1-6H3.
What are the key properties of 3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole?
3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,5-di(propan-2-yl)-1H-pyrrole is sourced from PubChem (CID 70348156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).