3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole

C13H23N — CID 90310491

IUPAC3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole
SMILESCCC(C)C(C)C1=NC(C)=C(C)C1C
InChIInChI=1S/C13H23N/c1-7-8(2)9(3)13-11(5)10(4)12(6)14-13/h8-9,11H,7H2,1-6H3
InChIKeyMLSCMCZSBFGGKJ-UHFFFAOYSA-N
MW193.33 g/mol
LogP4.05
Rot. Bonds3

About 3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole

3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole (PubChem CID 90310491) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole.

Molecular Properties

Compound Name3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole
PubChem CID90310491
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole
SMILESCCC(C)C(C)C1=NC(C)=C(C)C1C
InChIInChI=1S/C13H23N/c1-7-8(2)9(3)13-11(5)10(4)12(6)14-13/h8-9,11H,7H2,1-6H3
InChIKeyMLSCMCZSBFGGKJ-UHFFFAOYSA-N
XLogP4.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole?
The IUPAC name of 3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole (CID 90310491) is 3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole.
What is the SMILES notation for 3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole?
The canonical SMILES for 3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole is CCC(C)C(C)C1=NC(C)=C(C)C1C.
What is the InChIKey of 3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole?
The InChIKey is MLSCMCZSBFGGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-7-8(2)9(3)13-11(5)10(4)12(6)14-13/h8-9,11H,7H2,1-6H3.
What are the key properties of 3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole?
3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole has a molecular weight of 193.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-2-(3-methylpentan-2-yl)-3H-pyrrole is sourced from PubChem (CID 90310491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).