3-ethyl-1,2-di(propan-2-yl)pyrrole

C12H21N — CID 139452481

IUPAC3-ethyl-1,2-di(propan-2-yl)pyrrole
SMILESCCc1ccn(C(C)C)c1C(C)C
InChIInChI=1S/C12H21N/c1-6-11-7-8-13(10(4)5)12(11)9(2)3/h7-10H,6H2,1-5H3
InChIKeyHYIINNNQRXOAJU-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.75
Rot. Bonds3

About 3-ethyl-1,2-di(propan-2-yl)pyrrole

3-ethyl-1,2-di(propan-2-yl)pyrrole (PubChem CID 139452481) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3-ethyl-1,2-di(propan-2-yl)pyrrole.

Molecular Properties

Compound Name3-ethyl-1,2-di(propan-2-yl)pyrrole
PubChem CID139452481
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3-ethyl-1,2-di(propan-2-yl)pyrrole
SMILESCCc1ccn(C(C)C)c1C(C)C
InChIInChI=1S/C12H21N/c1-6-11-7-8-13(10(4)5)12(11)9(2)3/h7-10H,6H2,1-5H3
InChIKeyHYIINNNQRXOAJU-UHFFFAOYSA-N
XLogP3.75
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,2-di(propan-2-yl)pyrrole?
The IUPAC name of 3-ethyl-1,2-di(propan-2-yl)pyrrole (CID 139452481) is 3-ethyl-1,2-di(propan-2-yl)pyrrole.
What is the SMILES notation for 3-ethyl-1,2-di(propan-2-yl)pyrrole?
The canonical SMILES for 3-ethyl-1,2-di(propan-2-yl)pyrrole is CCc1ccn(C(C)C)c1C(C)C.
What is the InChIKey of 3-ethyl-1,2-di(propan-2-yl)pyrrole?
The InChIKey is HYIINNNQRXOAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-6-11-7-8-13(10(4)5)12(11)9(2)3/h7-10H,6H2,1-5H3.
What are the key properties of 3-ethyl-1,2-di(propan-2-yl)pyrrole?
3-ethyl-1,2-di(propan-2-yl)pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,2-di(propan-2-yl)pyrrole is sourced from PubChem (CID 139452481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).