3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine

C12H17NO — CID 129210426

IUPAC3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine
SMILESCOC1=CCC=C(C2CCNC2)C=C1
InChIInChI=1S/C12H17NO/c1-14-12-4-2-3-10(5-6-12)11-7-8-13-9-11/h3-6,11,13H,2,7-9H2,1H3
InChIKeyHVXQUEPHTXBTSX-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.01
Rot. Bonds2

About 3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine

3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine (PubChem CID 129210426) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine.

Molecular Properties

Compound Name3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine
PubChem CID129210426
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine
SMILESCOC1=CCC=C(C2CCNC2)C=C1
InChIInChI=1S/C12H17NO/c1-14-12-4-2-3-10(5-6-12)11-7-8-13-9-11/h3-6,11,13H,2,7-9H2,1H3
InChIKeyHVXQUEPHTXBTSX-UHFFFAOYSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine?
The IUPAC name of 3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine (CID 129210426) is 3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine.
What is the SMILES notation for 3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine?
The canonical SMILES for 3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine is COC1=CCC=C(C2CCNC2)C=C1.
What is the InChIKey of 3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine?
The InChIKey is HVXQUEPHTXBTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-14-12-4-2-3-10(5-6-12)11-7-8-13-9-11/h3-6,11,13H,2,7-9H2,1H3.
What are the key properties of 3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine?
3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine has a molecular weight of 191.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxycyclohepta-1,4,6-trien-1-yl)pyrrolidine is sourced from PubChem (CID 129210426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).