2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione

C14H13ClN2O2 — CID 70392787

IUPAC2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione
SMILESO=C1C=C(C2NCCNC2Cl)C(=O)c2ccccc21
InChIInChI=1S/C14H13ClN2O2/c15-14-12(16-5-6-17-14)10-7-11(18)8-3-1-2-4-9(8)13(10)19/h1-4,7,12,14,16-17H,5-6H2
InChIKeyZXDAWJYTQKGRSG-UHFFFAOYSA-N
MW276.72 g/mol
LogP1.12
Rot. Bonds1

About 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione

2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione (PubChem CID 70392787) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione
PubChem CID70392787
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione
SMILESO=C1C=C(C2NCCNC2Cl)C(=O)c2ccccc21
InChIInChI=1S/C14H13ClN2O2/c15-14-12(16-5-6-17-14)10-7-11(18)8-3-1-2-4-9(8)13(10)19/h1-4,7,12,14,16-17H,5-6H2
InChIKeyZXDAWJYTQKGRSG-UHFFFAOYSA-N
XLogP1.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione 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 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione (CID 70392787) is 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione is O=C1C=C(C2NCCNC2Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione?
The InChIKey is ZXDAWJYTQKGRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c15-14-12(16-5-6-17-14)10-7-11(18)8-3-1-2-4-9(8)13(10)19/h1-4,7,12,14,16-17H,5-6H2.
What are the key properties of 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione?
2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione has a molecular weight of 276.72 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropiperazin-2-yl)naphthalene-1,4-dione is sourced from PubChem (CID 70392787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).