3,4-diethyl-2H-pyrrole

C8H13N — CID 90298421

IUPAC3,4-diethyl-2H-pyrrole
SMILESCCC1=C(CC)CN=C1
InChIInChI=1S/C8H13N/c1-3-7-5-9-6-8(7)4-2/h5H,3-4,6H2,1-2H3
InChIKeyGCIFUZRPYYNPGU-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.19
Rot. Bonds2

About 3,4-diethyl-2H-pyrrole

3,4-diethyl-2H-pyrrole (PubChem CID 90298421) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3,4-diethyl-2H-pyrrole.

Molecular Properties

Compound Name3,4-diethyl-2H-pyrrole
PubChem CID90298421
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3,4-diethyl-2H-pyrrole
SMILESCCC1=C(CC)CN=C1
InChIInChI=1S/C8H13N/c1-3-7-5-9-6-8(7)4-2/h5H,3-4,6H2,1-2H3
InChIKeyGCIFUZRPYYNPGU-UHFFFAOYSA-N
XLogP2.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-2H-pyrrole?
The IUPAC name of 3,4-diethyl-2H-pyrrole (CID 90298421) is 3,4-diethyl-2H-pyrrole.
What is the SMILES notation for 3,4-diethyl-2H-pyrrole?
The canonical SMILES for 3,4-diethyl-2H-pyrrole is CCC1=C(CC)CN=C1.
What is the InChIKey of 3,4-diethyl-2H-pyrrole?
The InChIKey is GCIFUZRPYYNPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-3-7-5-9-6-8(7)4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of 3,4-diethyl-2H-pyrrole?
3,4-diethyl-2H-pyrrole has a molecular weight of 123.20 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-2H-pyrrole is sourced from PubChem (CID 90298421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).