1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine

C12H16ClN3O2 — CID 608106

IUPAC1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2Cl)CC(C)N1
InChIInChI=1S/C12H16ClN3O2/c1-8-6-15(7-9(2)14-8)12-4-3-10(16(17)18)5-11(12)13/h3-5,8-9,14H,6-7H2,1-2H3
InChIKeyUEIVDYVQWOFTJP-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.43
Rot. Bonds2

About 1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine

1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine (PubChem CID 608106) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine
PubChem CID608106
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2Cl)CC(C)N1
InChIInChI=1S/C12H16ClN3O2/c1-8-6-15(7-9(2)14-8)12-4-3-10(16(17)18)5-11(12)13/h3-5,8-9,14H,6-7H2,1-2H3
InChIKeyUEIVDYVQWOFTJP-UHFFFAOYSA-N
XLogP2.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine (CID 608106) is 1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine is CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CC(C)N1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine?
The InChIKey is UEIVDYVQWOFTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-8-6-15(7-9(2)14-8)12-4-3-10(16(17)18)5-11(12)13/h3-5,8-9,14H,6-7H2,1-2H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine?
1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine has a molecular weight of 269.73 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-3,5-dimethylpiperazine is sourced from PubChem (CID 608106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).