3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole

C11H17NO — CID 167165142

IUPAC3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole
SMILESCC1=CC(CC2=CCNC2)OCC1
InChIInChI=1S/C11H17NO/c1-9-3-5-13-11(6-9)7-10-2-4-12-8-10/h2,6,11-12H,3-5,7-8H2,1H3
InChIKeyOORNLWGBPUNWEE-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.64
Rot. Bonds2

About 3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole

3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole (PubChem CID 167165142) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole
PubChem CID167165142
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole
SMILESCC1=CC(CC2=CCNC2)OCC1
InChIInChI=1S/C11H17NO/c1-9-3-5-13-11(6-9)7-10-2-4-12-8-10/h2,6,11-12H,3-5,7-8H2,1H3
InChIKeyOORNLWGBPUNWEE-UHFFFAOYSA-N
XLogP1.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole (CID 167165142) is 3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole is CC1=CC(CC2=CCNC2)OCC1.
What is the InChIKey of 3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole?
The InChIKey is OORNLWGBPUNWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9-3-5-13-11(6-9)7-10-2-4-12-8-10/h2,6,11-12H,3-5,7-8H2,1H3.
What are the key properties of 3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole?
3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole has a molecular weight of 179.26 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 167165142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).