1,4-bis(2-chloro-4-nitrophenyl)piperazine

C16H14Cl2N4O4 — CID 3829099

IUPAC1,4-bis(2-chloro-4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C16H14Cl2N4O4/c17-13-9-11(21(23)24)1-3-15(13)19-5-7-20(8-6-19)16-4-2-12(22(25)26)10-14(16)18/h1-4,9-10H,5-8H2
InChIKeyWRAWEKPXIMMARG-UHFFFAOYSA-N
MW397.22 g/mol
LogP4.14
Rot. Bonds4

About 1,4-bis(2-chloro-4-nitrophenyl)piperazine

1,4-bis(2-chloro-4-nitrophenyl)piperazine (PubChem CID 3829099) has the molecular formula C16H14Cl2N4O4 and a molecular weight of 397.22 g/mol. Its IUPAC name is 1,4-bis(2-chloro-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1,4-bis(2-chloro-4-nitrophenyl)piperazine
PubChem CID3829099
Molecular FormulaC16H14Cl2N4O4
Molecular Weight397.22 g/mol
Exact Mass396.04
IUPAC Name1,4-bis(2-chloro-4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C16H14Cl2N4O4/c17-13-9-11(21(23)24)1-3-15(13)19-5-7-20(8-6-19)16-4-2-12(22(25)26)10-14(16)18/h1-4,9-10H,5-8H2
InChIKeyWRAWEKPXIMMARG-UHFFFAOYSA-N
XLogP4.14
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085
1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine
CID 121004264
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-chloro-4-nitrophenyl)piperazine?
The IUPAC name of 1,4-bis(2-chloro-4-nitrophenyl)piperazine (CID 3829099) is 1,4-bis(2-chloro-4-nitrophenyl)piperazine.
What is the SMILES notation for 1,4-bis(2-chloro-4-nitrophenyl)piperazine?
The canonical SMILES for 1,4-bis(2-chloro-4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c(Cl)c1.
What is the InChIKey of 1,4-bis(2-chloro-4-nitrophenyl)piperazine?
The InChIKey is WRAWEKPXIMMARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O4/c17-13-9-11(21(23)24)1-3-15(13)19-5-7-20(8-6-19)16-4-2-12(22(25)26)10-14(16)18/h1-4,9-10H,5-8H2.
What are the key properties of 1,4-bis(2-chloro-4-nitrophenyl)piperazine?
1,4-bis(2-chloro-4-nitrophenyl)piperazine has a molecular weight of 397.22 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-chloro-4-nitrophenyl)piperazine is sourced from PubChem (CID 3829099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).