2-heptan-3-yl-1H-pyrrole

C11H19N — CID 151647430

IUPAC2-heptan-3-yl-1H-pyrrole
SMILESCCCCC(CC)c1ccc[nH]1
InChIInChI=1S/C11H19N/c1-3-5-7-10(4-2)11-8-6-9-12-11/h6,8-10,12H,3-5,7H2,1-2H3
InChIKeyQTUPDYYYLIUZAU-UHFFFAOYSA-N
MW165.28 g/mol
LogP3.70
Rot. Bonds5

About 2-heptan-3-yl-1H-pyrrole

2-heptan-3-yl-1H-pyrrole (PubChem CID 151647430) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 2-heptan-3-yl-1H-pyrrole.

Molecular Properties

Compound Name2-heptan-3-yl-1H-pyrrole
PubChem CID151647430
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name2-heptan-3-yl-1H-pyrrole
SMILESCCCCC(CC)c1ccc[nH]1
InChIInChI=1S/C11H19N/c1-3-5-7-10(4-2)11-8-6-9-12-11/h6,8-10,12H,3-5,7H2,1-2H3
InChIKeyQTUPDYYYLIUZAU-UHFFFAOYSA-N
XLogP3.70
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-heptan-3-yl-1H-pyrrole?
The IUPAC name of 2-heptan-3-yl-1H-pyrrole (CID 151647430) is 2-heptan-3-yl-1H-pyrrole.
What is the SMILES notation for 2-heptan-3-yl-1H-pyrrole?
The canonical SMILES for 2-heptan-3-yl-1H-pyrrole is CCCCC(CC)c1ccc[nH]1.
What is the InChIKey of 2-heptan-3-yl-1H-pyrrole?
The InChIKey is QTUPDYYYLIUZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-3-5-7-10(4-2)11-8-6-9-12-11/h6,8-10,12H,3-5,7H2,1-2H3.
What are the key properties of 2-heptan-3-yl-1H-pyrrole?
2-heptan-3-yl-1H-pyrrole has a molecular weight of 165.28 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-1H-pyrrole is sourced from PubChem (CID 151647430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).