1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine

C12H17ClN2O — CID 143061904

IUPAC1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine
SMILESCOC1=C(Cl)C=CC(N2CCNCC2)=CC1
InChIInChI=1S/C12H17ClN2O/c1-16-12-5-3-10(2-4-11(12)13)15-8-6-14-7-9-15/h2-4,14H,5-9H2,1H3
InChIKeyFFCIPBXDRZCCRS-UHFFFAOYSA-N
MW240.73 g/mol
LogP1.83
Rot. Bonds2

About 1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine

1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine (PubChem CID 143061904) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine
PubChem CID143061904
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine
SMILESCOC1=C(Cl)C=CC(N2CCNCC2)=CC1
InChIInChI=1S/C12H17ClN2O/c1-16-12-5-3-10(2-4-11(12)13)15-8-6-14-7-9-15/h2-4,14H,5-9H2,1H3
InChIKeyFFCIPBXDRZCCRS-UHFFFAOYSA-N
XLogP1.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Methoxycyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine
CID 123703462
1-(4-Methoxycyclohepta-1,3,6-trien-1-yl)piperazine
CID 142202921
1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine
CID 142202931
1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazine
CID 142202937
1-(5-Methoxycyclohepta-1,4,6-trien-1-yl)piperazine
CID 142202945
1-(4-Chloro-2-methoxycyclohepta-1,3,6-trien-1-yl)piperazine
CID 143061464
1-(6-Butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine
CID 143061915
1-[(3Z,5E)-5-chloro-4-methoxynona-1,3,5-trien-3-yl]piperazine
CID 166647270

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine?
The IUPAC name of 1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine (CID 143061904) is 1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine.
What is the SMILES notation for 1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine?
The canonical SMILES for 1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine is COC1=C(Cl)C=CC(N2CCNCC2)=CC1.
What is the InChIKey of 1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine?
The InChIKey is FFCIPBXDRZCCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-16-12-5-3-10(2-4-11(12)13)15-8-6-14-7-9-15/h2-4,14H,5-9H2,1H3.
What are the key properties of 1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine?
1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine has a molecular weight of 240.73 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine is sourced from PubChem (CID 143061904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).