1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine

C15H22ClN3O2 — CID 79556979

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine
SMILESCCC1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(CC)CN1
InChIInChI=1S/C15H22ClN3O2/c1-3-13-10-18(14(4-2)8-17-13)9-11-7-12(16)5-6-15(11)19(20)21/h5-7,13-14,17H,3-4,8-10H2,1-2H3
InChIKeyFVVYLKQZGYRFNW-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.21
Rot. Bonds5

About 1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine

1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine (PubChem CID 79556979) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine
PubChem CID79556979
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine
SMILESCCC1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(CC)CN1
InChIInChI=1S/C15H22ClN3O2/c1-3-13-10-18(14(4-2)8-17-13)9-11-7-12(16)5-6-15(11)19(20)21/h5-7,13-14,17H,3-4,8-10H2,1-2H3
InChIKeyFVVYLKQZGYRFNW-UHFFFAOYSA-N
XLogP3.21
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
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-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine (CID 79556979) is 1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine is CCC1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])C(CC)CN1.
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine?
The InChIKey is FVVYLKQZGYRFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-3-13-10-18(14(4-2)8-17-13)9-11-7-12(16)5-6-15(11)19(20)21/h5-7,13-14,17H,3-4,8-10H2,1-2H3.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine?
1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine has a molecular weight of 311.81 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine is sourced from PubChem (CID 79556979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).