4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole

C12H21N — CID 90379619

IUPAC4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole
SMILESC=C1CC(C(C)(C)C)=C(C(C)C)N1
InChIInChI=1S/C12H21N/c1-8(2)11-10(12(4,5)6)7-9(3)13-11/h8,13H,3,7H2,1-2,4-6H3
InChIKeyZMRGJRXXEJKUIC-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.45
Rot. Bonds1

About 4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole

4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole (PubChem CID 90379619) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole.

Molecular Properties

Compound Name4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole
PubChem CID90379619
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole
SMILESC=C1CC(C(C)(C)C)=C(C(C)C)N1
InChIInChI=1S/C12H21N/c1-8(2)11-10(12(4,5)6)7-9(3)13-11/h8,13H,3,7H2,1-2,4-6H3
InChIKeyZMRGJRXXEJKUIC-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole?
The IUPAC name of 4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole (CID 90379619) is 4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole.
What is the SMILES notation for 4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole?
The canonical SMILES for 4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole is C=C1CC(C(C)(C)C)=C(C(C)C)N1.
What is the InChIKey of 4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole?
The InChIKey is ZMRGJRXXEJKUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-8(2)11-10(12(4,5)6)7-9(3)13-11/h8,13H,3,7H2,1-2,4-6H3.
What are the key properties of 4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole?
4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methylidene-5-propan-2-yl-1,3-dihydropyrrole is sourced from PubChem (CID 90379619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).