1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine

C11H13ClN2 — CID 143256961

IUPAC1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine
SMILESClc1c#cc(CN2CCNCC2)cc1
InChIInChI=1S/C11H13ClN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1,3,13H,5-9H2
InChIKeyUVBYBVBXFSXPCE-UHFFFAOYSA-N
MW208.69 g/mol
LogP1.35
Rot. Bonds2

About 1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine

1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine (PubChem CID 143256961) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine
PubChem CID143256961
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine
SMILESClc1c#cc(CN2CCNCC2)cc1
InChIInChI=1S/C11H13ClN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1,3,13H,5-9H2
InChIKeyUVBYBVBXFSXPCE-UHFFFAOYSA-N
XLogP1.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
azane;1-benzylpiperazine
CID 174866973
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 117390064
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
CID 117425558
1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117492854
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
1-[(3-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 120833625
3-chloro-6-(piperazin-1-ylmethyl)pyridazine;hydrochloride
CID 71639868
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine?
The IUPAC name of 1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine (CID 143256961) is 1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine.
What is the SMILES notation for 1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine?
The canonical SMILES for 1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine is Clc1c#cc(CN2CCNCC2)cc1.
What is the InChIKey of 1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine?
The InChIKey is UVBYBVBXFSXPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1,3,13H,5-9H2.
What are the key properties of 1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine?
1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine has a molecular weight of 208.69 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorocyclohexa-1,3-dien-5-yn-1-yl)methyl]piperazine is sourced from PubChem (CID 143256961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).