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

C12H21N — CID 123570059

IUPAC3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole
SMILESCCC1=C(C(C)C)C(C(C)C)=NC1
InChIInChI=1S/C12H21N/c1-6-10-7-13-12(9(4)5)11(10)8(2)3/h8-9H,6-7H2,1-5H3
InChIKeyYIGHRIIRPUNPFG-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.46
Rot. Bonds3

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

3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole (PubChem CID 123570059) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole.

Molecular Properties

Compound Name3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole
PubChem CID123570059
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole
SMILESCCC1=C(C(C)C)C(C(C)C)=NC1
InChIInChI=1S/C12H21N/c1-6-10-7-13-12(9(4)5)11(10)8(2)3/h8-9H,6-7H2,1-5H3
InChIKeyYIGHRIIRPUNPFG-UHFFFAOYSA-N
XLogP3.46
TPSA12.36 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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Ethyl-4-(propan-2-ylidene)-3,4-dihydro-2H-pyrrole
CID 13272518
7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine
CID 123951611
(E)-5-fluoro-N-methyl-4-propan-2-ylhex-4-en-3-imine
CID 144510980
(4E)-2,2,5-trimethyl-4-(1-methylpropylidene)-3H-pyrrole
CID 3003771
(4Z)-4-butan-2-ylidene-2,2,5-trimethyl-3H-pyrrole
CID 5356326
3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole
CID 20604071
2,3,6-trimethyl-N,5-di(propan-2-yl)hepta-2,5-dien-4-imine
CID 20647016
2,5-dimethyl-N,4-di(propan-2-yl)hex-4-en-3-imine
CID 20647017
4,5-di(propan-2-yl)-2H-pyrrole
CID 22891060
2,3,5-tri(propan-2-yl)-2H-pyrrole
CID 58164648
2,4,5-tri(propan-2-yl)-2H-pyrrole
CID 58164706
4-tert-butyl-3,5-dimethyl-2H-pyrrole
CID 58186510

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole?
The IUPAC name of 3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole (CID 123570059) is 3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole.
What is the SMILES notation for 3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole?
The canonical SMILES for 3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole is CCC1=C(C(C)C)C(C(C)C)=NC1.
What is the InChIKey of 3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole?
The InChIKey is YIGHRIIRPUNPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-6-10-7-13-12(9(4)5)11(10)8(2)3/h8-9H,6-7H2,1-5H3.
What are the key properties of 3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole?
3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,5-di(propan-2-yl)-2H-pyrrole is sourced from PubChem (CID 123570059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).