1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine

C14H20ClN3O2 — CID 104839384

IUPAC1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine
SMILESCCC1CN(c2cccc(Cl)c2[N+](=O)[O-])C(CC)CN1
InChIInChI=1S/C14H20ClN3O2/c1-3-10-9-17(11(4-2)8-16-10)13-7-5-6-12(15)14(13)18(19)20/h5-7,10-11,16H,3-4,8-9H2,1-2H3
InChIKeyQBOOABMCMBXNNK-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.21
Rot. Bonds4

About 1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine

1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine (PubChem CID 104839384) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine
PubChem CID104839384
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine
SMILESCCC1CN(c2cccc(Cl)c2[N+](=O)[O-])C(CC)CN1
InChIInChI=1S/C14H20ClN3O2/c1-3-10-9-17(11(4-2)8-16-10)13-7-5-6-12(15)14(13)18(19)20/h5-7,10-11,16H,3-4,8-9H2,1-2H3
InChIKeyQBOOABMCMBXNNK-UHFFFAOYSA-N
XLogP3.21
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine?
The IUPAC name of 1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine (CID 104839384) is 1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine.
What is the SMILES notation for 1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine?
The canonical SMILES for 1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine is CCC1CN(c2cccc(Cl)c2[N+](=O)[O-])C(CC)CN1.
What is the InChIKey of 1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine?
The InChIKey is QBOOABMCMBXNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-3-10-9-17(11(4-2)8-16-10)13-7-5-6-12(15)14(13)18(19)20/h5-7,10-11,16H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine?
1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine has a molecular weight of 297.79 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitrophenyl)-2,5-diethylpiperazine is sourced from PubChem (CID 104839384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).