5-pentan-2-yl-3-propan-2-yl-3H-pyrrole

C12H21N — CID 166828188

IUPAC5-pentan-2-yl-3-propan-2-yl-3H-pyrrole
SMILESCCCC(C)C1=CC(C(C)C)C=N1
InChIInChI=1S/C12H21N/c1-5-6-10(4)12-7-11(8-13-12)9(2)3/h7-11H,5-6H2,1-4H3
InChIKeyURMFZWBZUXHHPM-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.66
Rot. Bonds4

About 5-pentan-2-yl-3-propan-2-yl-3H-pyrrole

5-pentan-2-yl-3-propan-2-yl-3H-pyrrole (PubChem CID 166828188) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 5-pentan-2-yl-3-propan-2-yl-3H-pyrrole.

Molecular Properties

Compound Name5-pentan-2-yl-3-propan-2-yl-3H-pyrrole
PubChem CID166828188
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name5-pentan-2-yl-3-propan-2-yl-3H-pyrrole
SMILESCCCC(C)C1=CC(C(C)C)C=N1
InChIInChI=1S/C12H21N/c1-5-6-10(4)12-7-11(8-13-12)9(2)3/h7-11H,5-6H2,1-4H3
InChIKeyURMFZWBZUXHHPM-UHFFFAOYSA-N
XLogP3.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-pentan-2-yl-3-propan-2-yl-3H-pyrrole?
The IUPAC name of 5-pentan-2-yl-3-propan-2-yl-3H-pyrrole (CID 166828188) is 5-pentan-2-yl-3-propan-2-yl-3H-pyrrole.
What is the SMILES notation for 5-pentan-2-yl-3-propan-2-yl-3H-pyrrole?
The canonical SMILES for 5-pentan-2-yl-3-propan-2-yl-3H-pyrrole is CCCC(C)C1=CC(C(C)C)C=N1.
What is the InChIKey of 5-pentan-2-yl-3-propan-2-yl-3H-pyrrole?
The InChIKey is URMFZWBZUXHHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-6-10(4)12-7-11(8-13-12)9(2)3/h7-11H,5-6H2,1-4H3.
What are the key properties of 5-pentan-2-yl-3-propan-2-yl-3H-pyrrole?
5-pentan-2-yl-3-propan-2-yl-3H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-2-yl-3-propan-2-yl-3H-pyrrole is sourced from PubChem (CID 166828188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).