1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol

C13H20N2O — CID 123601028

IUPAC1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol
SMILES[H]/N=C1CCCC=C/C=C\1CN1CCC(O)C1
InChIInChI=1S/C13H20N2O/c14-13-6-4-2-1-3-5-11(13)9-15-8-7-12(16)10-15/h1,3,5,12,14,16H,2,4,6-10H2/b3-1?,11-5-,14-13+
InChIKeyBJTILBIRJKNYFU-JVDRZPTPSA-N
MW220.32 g/mol
LogP1.74
Rot. Bonds2

About 1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol

1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol (PubChem CID 123601028) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol
PubChem CID123601028
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol
SMILES[H]/N=C1CCCC=C/C=C\1CN1CCC(O)C1
InChIInChI=1S/C13H20N2O/c14-13-6-4-2-1-3-5-11(13)9-15-8-7-12(16)10-15/h1,3,5,12,14,16H,2,4,6-10H2/b3-1?,11-5-,14-13+
InChIKeyBJTILBIRJKNYFU-JVDRZPTPSA-N
XLogP1.74
TPSA47.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol (CID 123601028) is 1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol is [H]/N=C1CCCC=C/C=C\1CN1CCC(O)C1.
What is the InChIKey of 1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol?
The InChIKey is BJTILBIRJKNYFU-JVDRZPTPSA-N. The full InChI is InChI=1S/C13H20N2O/c14-13-6-4-2-1-3-5-11(13)9-15-8-7-12(16)10-15/h1,3,5,12,14,16H,2,4,6-10H2/b3-1?,11-5-,14-13+.
What are the key properties of 1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol?
1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol has a molecular weight of 220.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 123601028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).