4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole

C12H19N — CID 118941247

IUPAC4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole
SMILESCC1=NCC(C2CC2)=C1C(C)(C)C
InChIInChI=1S/C12H19N/c1-8-11(12(2,3)4)10(7-13-8)9-5-6-9/h9H,5-7H2,1-4H3
InChIKeyBTJWZASCUCYXAX-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.21
Rot. Bonds1

About 4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole

4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole (PubChem CID 118941247) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole.

Molecular Properties

Compound Name4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole
PubChem CID118941247
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole
SMILESCC1=NCC(C2CC2)=C1C(C)(C)C
InChIInChI=1S/C12H19N/c1-8-11(12(2,3)4)10(7-13-8)9-5-6-9/h9H,5-7H2,1-4H3
InChIKeyBTJWZASCUCYXAX-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole?
The IUPAC name of 4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole (CID 118941247) is 4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole.
What is the SMILES notation for 4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole?
The canonical SMILES for 4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole is CC1=NCC(C2CC2)=C1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole?
The InChIKey is BTJWZASCUCYXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-8-11(12(2,3)4)10(7-13-8)9-5-6-9/h9H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole?
4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole has a molecular weight of 177.29 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole is sourced from PubChem (CID 118941247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).