1-(2-chloro-4-nitrophenyl)-3-methylpiperazine

C11H14ClN3O2 — CID 2771393

IUPAC1-(2-chloro-4-nitrophenyl)-3-methylpiperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1
InChIInChI=1S/C11H14ClN3O2/c1-8-7-14(5-4-13-8)11-3-2-9(15(16)17)6-10(11)12/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyCNROPYCGZCFWJI-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.05
Rot. Bonds2

About 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine

1-(2-chloro-4-nitrophenyl)-3-methylpiperazine (PubChem CID 2771393) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-methylpiperazine
PubChem CID2771393
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-methylpiperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1
InChIInChI=1S/C11H14ClN3O2/c1-8-7-14(5-4-13-8)11-3-2-9(15(16)17)6-10(11)12/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyCNROPYCGZCFWJI-UHFFFAOYSA-N
XLogP2.05
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.05
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'}

Analyze 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine (CID 2771393) is 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine is CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine?
The InChIKey is CNROPYCGZCFWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-8-7-14(5-4-13-8)11-3-2-9(15(16)17)6-10(11)12/h2-3,6,8,13H,4-5,7H2,1H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine?
1-(2-chloro-4-nitrophenyl)-3-methylpiperazine has a molecular weight of 255.70 g/mol, XLogP of 2.05, 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-methylpiperazine is sourced from PubChem (CID 2771393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).