1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine

C13H17NO — CID 11171704

IUPAC1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine
SMILESc1cc2c(cc1N1CCCC1)CCOC2
InChIInChI=1S/C13H17NO/c1-2-7-14(6-1)13-4-3-12-10-15-8-5-11(12)9-13/h3-4,9H,1-2,5-8,10H2
InChIKeyZRUYFDGRIQGJSF-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.36
Rot. Bonds1

About 1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine

1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine (PubChem CID 11171704) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine
PubChem CID11171704
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine
SMILESc1cc2c(cc1N1CCCC1)CCOC2
InChIInChI=1S/C13H17NO/c1-2-7-14(6-1)13-4-3-12-10-15-8-5-11(12)9-13/h3-4,9H,1-2,5-8,10H2
InChIKeyZRUYFDGRIQGJSF-UHFFFAOYSA-N
XLogP2.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine (CID 11171704) is 1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine is c1cc2c(cc1N1CCCC1)CCOC2.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine?
The InChIKey is ZRUYFDGRIQGJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-7-14(6-1)13-4-3-12-10-15-8-5-11(12)9-13/h3-4,9H,1-2,5-8,10H2.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine?
1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine has a molecular weight of 203.28 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-6-yl)pyrrolidine is sourced from PubChem (CID 11171704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).