5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole

C12H21N — CID 58051750

IUPAC5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole
SMILESCC1=NCC(CC(C)C(C)(C)C)=C1
InChIInChI=1S/C12H21N/c1-9(12(3,4)5)6-11-7-10(2)13-8-11/h7,9H,6,8H2,1-5H3
InChIKeyQZWNCAGZNVXKDP-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.46
Rot. Bonds2

About 5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole

5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole (PubChem CID 58051750) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole.

Molecular Properties

Compound Name5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole
PubChem CID58051750
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole
SMILESCC1=NCC(CC(C)C(C)(C)C)=C1
InChIInChI=1S/C12H21N/c1-9(12(3,4)5)6-11-7-10(2)13-8-11/h7,9H,6,8H2,1-5H3
InChIKeyQZWNCAGZNVXKDP-UHFFFAOYSA-N
XLogP3.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

4,5-di(propan-2-yl)-2H-pyrrole
CID 22891060
2,3,5-tri(propan-2-yl)-2H-pyrrole
CID 58164648
2,3-ditert-butyl-5-methyl-2H-pyrrole
CID 59865772
2-tert-butyl-3-ethyl-5-methyl-2H-pyrrole
CID 89220671
3-Butan-2-yl-2,2-dimethylpyrrole
CID 90014489
(4Z)-5-ethyl-3,3-dimethyl-4-propylidene-2H-pyrrole
CID 90739607
4,4,5-trimethyl-6-[(Z)-prop-1-enyl]-3,5-dihydro-2H-pyridine
CID 91138716
2-(3,3-Dimethylbutan-2-yl)-2-methylpyrrole
CID 91241629
(8Z)-4,8-dimethyl-3,3a,4,7-tetrahydro-2H-cycloocta[b]pyrrole
CID 91594120
2,3,5-tritert-butyl-2H-pyrrole
CID 121339125
5-tert-butyl-2-ethyl-4-propan-2-yl-2H-pyrrole
CID 123213753
5-Methyl-6-(2-methylprop-1-enyl)-2,3,4,5-tetrahydropyridine
CID 123216093

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole?
The IUPAC name of 5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole (CID 58051750) is 5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole.
What is the SMILES notation for 5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole?
The canonical SMILES for 5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole is CC1=NCC(CC(C)C(C)(C)C)=C1.
What is the InChIKey of 5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole?
The InChIKey is QZWNCAGZNVXKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9(12(3,4)5)6-11-7-10(2)13-8-11/h7,9H,6,8H2,1-5H3.
What are the key properties of 5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole?
5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,3,3-trimethylbutyl)-2H-pyrrole is sourced from PubChem (CID 58051750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).