2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane

C15H22Cl2N2O — CID 143061791

IUPAC2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane
SMILESCC.O=C(CCl)N1CCN(C2=CC=C(Cl)CC=C2)CC1
InChIInChI=1S/C13H16Cl2N2O.C2H6/c14-10-13(18)17-8-6-16(7-9-17)12-3-1-2-11(15)4-5-12;1-2/h1,3-5H,2,6-10H2;1-2H3
InChIKeySYHRXOADFMSEOH-UHFFFAOYSA-N
MW317.26 g/mol
LogP3.36
Rot. Bonds2

About 2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane

2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane (PubChem CID 143061791) has the molecular formula C15H22Cl2N2O and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane
PubChem CID143061791
Molecular FormulaC15H22Cl2N2O
Molecular Weight317.26 g/mol
Exact Mass316.11
IUPAC Name2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane
SMILESCC.O=C(CCl)N1CCN(C2=CC=C(Cl)CC=C2)CC1
InChIInChI=1S/C13H16Cl2N2O.C2H6/c14-10-13(18)17-8-6-16(7-9-17)12-3-1-2-11(15)4-5-12;1-2/h1,3-5H,2,6-10H2;1-2H3
InChIKeySYHRXOADFMSEOH-UHFFFAOYSA-N
XLogP3.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane?
The IUPAC name of 2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane (CID 143061791) is 2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane.
What is the SMILES notation for 2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane?
The canonical SMILES for 2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane is CC.O=C(CCl)N1CCN(C2=CC=C(Cl)CC=C2)CC1.
What is the InChIKey of 2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane?
The InChIKey is SYHRXOADFMSEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O.C2H6/c14-10-13(18)17-8-6-16(7-9-17)12-3-1-2-11(15)4-5-12;1-2/h1,3-5H,2,6-10H2;1-2H3.
What are the key properties of 2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane?
2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane has a molecular weight of 317.26 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 143061791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).