2-hexan-3-yl-1H-pyrrole

C10H17N — CID 91299490

IUPAC2-hexan-3-yl-1H-pyrrole
SMILESCCCC(CC)c1ccc[nH]1
InChIInChI=1S/C10H17N/c1-3-6-9(4-2)10-7-5-8-11-10/h5,7-9,11H,3-4,6H2,1-2H3
InChIKeyXBZOUGOQUPBXAX-UHFFFAOYSA-N
MW151.25 g/mol
LogP3.31
Rot. Bonds4

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

2-hexan-3-yl-1H-pyrrole (PubChem CID 91299490) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 2-hexan-3-yl-1H-pyrrole.

Molecular Properties

Compound Name2-hexan-3-yl-1H-pyrrole
PubChem CID91299490
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name2-hexan-3-yl-1H-pyrrole
SMILESCCCC(CC)c1ccc[nH]1
InChIInChI=1S/C10H17N/c1-3-6-9(4-2)10-7-5-8-11-10/h5,7-9,11H,3-4,6H2,1-2H3
InChIKeyXBZOUGOQUPBXAX-UHFFFAOYSA-N
XLogP3.31
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-hexan-3-yl-1H-pyrrole?
The IUPAC name of 2-hexan-3-yl-1H-pyrrole (CID 91299490) is 2-hexan-3-yl-1H-pyrrole.
What is the SMILES notation for 2-hexan-3-yl-1H-pyrrole?
The canonical SMILES for 2-hexan-3-yl-1H-pyrrole is CCCC(CC)c1ccc[nH]1.
What is the InChIKey of 2-hexan-3-yl-1H-pyrrole?
The InChIKey is XBZOUGOQUPBXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-3-6-9(4-2)10-7-5-8-11-10/h5,7-9,11H,3-4,6H2,1-2H3.
What are the key properties of 2-hexan-3-yl-1H-pyrrole?
2-hexan-3-yl-1H-pyrrole has a molecular weight of 151.25 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-3-yl-1H-pyrrole is sourced from PubChem (CID 91299490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).