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

C15H16N2O2 — CID 70392471

IUPAC2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione
SMILESCC1NCCNC1C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16N2O2/c1-9-14(17-7-6-16-9)12-8-13(18)10-4-2-3-5-11(10)15(12)19/h2-5,8-9,14,16-17H,6-7H2,1H3
InChIKeyKAHFBCZWQIPVSE-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.94
Rot. Bonds1

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

2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione (PubChem CID 70392471) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione
PubChem CID70392471
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione
SMILESCC1NCCNC1C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16N2O2/c1-9-14(17-7-6-16-9)12-8-13(18)10-4-2-3-5-11(10)15(12)19/h2-5,8-9,14,16-17H,6-7H2,1H3
InChIKeyKAHFBCZWQIPVSE-UHFFFAOYSA-N
XLogP0.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione (CID 70392471) is 2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione is CC1NCCNC1C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione?
The InChIKey is KAHFBCZWQIPVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-9-14(17-7-6-16-9)12-8-13(18)10-4-2-3-5-11(10)15(12)19/h2-5,8-9,14,16-17H,6-7H2,1H3.
What are the key properties of 2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione?
2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione has a molecular weight of 256.31 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperazin-2-yl)naphthalene-1,4-dione is sourced from PubChem (CID 70392471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).