1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine

C11H14N2O — CID 142202939

IUPAC1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine
SMILESCOc1c#cc(N2CCNCC2)cc1
InChIInChI=1S/C11H14N2O/c1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2,4,12H,6-9H2,1H3
InChIKeyXNXRQXDGUIZVDT-UHFFFAOYSA-N
MW190.25 g/mol
LogP0.71
Rot. Bonds2

About 1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine

1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine (PubChem CID 142202939) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine.

Molecular Properties

Compound Name1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine
PubChem CID142202939
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine
SMILESCOc1c#cc(N2CCNCC2)cc1
InChIInChI=1S/C11H14N2O/c1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2,4,12H,6-9H2,1H3
InChIKeyXNXRQXDGUIZVDT-UHFFFAOYSA-N
XLogP0.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine?
The IUPAC name of 1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine (CID 142202939) is 1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine.
What is the SMILES notation for 1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine?
The canonical SMILES for 1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine is COc1c#cc(N2CCNCC2)cc1.
What is the InChIKey of 1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine?
The InChIKey is XNXRQXDGUIZVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-14-11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2,4,12H,6-9H2,1H3.
What are the key properties of 1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine?
1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine has a molecular weight of 190.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)piperazine is sourced from PubChem (CID 142202939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).