1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine

C17H17ClN4O4 — CID 2838664

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1
InChIInChI=1S/C17H17ClN4O4/c18-17-6-5-16(22(25)26)11-13(17)12-19-7-9-20(10-8-19)14-1-3-15(4-2-14)21(23)24/h1-6,11H,7-10,12H2
InChIKeyYZKHNZSEUGCODI-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.48
Rot. Bonds5

About 1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine

1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 2838664) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID2838664
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1
InChIInChI=1S/C17H17ClN4O4/c18-17-6-5-16(22(25)26)11-13(17)12-19-7-9-20(10-8-19)14-1-3-15(4-2-14)21(23)24/h1-6,11H,7-10,12H2
InChIKeyYZKHNZSEUGCODI-UHFFFAOYSA-N
XLogP3.48
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.48
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-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid
CID 170329974
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
6,8-dichloro-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-4-one
CID 2846155
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102848288

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine (CID 2838664) is 1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3Cl)CC2)cc1.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is YZKHNZSEUGCODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c18-17-6-5-16(22(25)26)11-13(17)12-19-7-9-20(10-8-19)14-1-3-15(4-2-14)21(23)24/h1-6,11H,7-10,12H2.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine?
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 376.80 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2838664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).