1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine

C12H16ClN3O2 — CID 174561266

IUPAC1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine
SMILESO=[N+]([O-])c1ccc(CCN2CCNCC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O2/c13-12-9-11(16(17)18)2-1-10(12)3-6-15-7-4-14-5-8-15/h1-2,9,14H,3-8H2
InChIKeyQWMWDIRQSSUOJS-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.70
Rot. Bonds4

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

1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine (PubChem CID 174561266) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine
PubChem CID174561266
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine
SMILESO=[N+]([O-])c1ccc(CCN2CCNCC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O2/c13-12-9-11(16(17)18)2-1-10(12)3-6-15-7-4-14-5-8-15/h1-2,9,14H,3-8H2
InChIKeyQWMWDIRQSSUOJS-UHFFFAOYSA-N
XLogP1.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665
1-[2-[2-chloro-4-(1-fluoroethyl)phenyl]ethyl]piperazine
CID 117430146
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907158
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294
2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471752
1-[3-(5-nitro-1-benzofuran-2-yl)propyl]piperazine
CID 170868329
3-(2-chloro-4-nitrophenyl)-1-cyclopropylpropan-1-ol
CID 63354831
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937
1-[2-(2-chloro-5-fluorophenyl)ethyl]piperazine
CID 82622203
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine
CID 83021576

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine (CID 174561266) is 1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine is O=[N+]([O-])c1ccc(CCN2CCNCC2)c(Cl)c1.
What is the InChIKey of 1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine?
The InChIKey is QWMWDIRQSSUOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-12-9-11(16(17)18)2-1-10(12)3-6-15-7-4-14-5-8-15/h1-2,9,14H,3-8H2.
What are the key properties of 1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine?
1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine has a molecular weight of 269.73 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 174561266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).