2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione

C14H13FN2O4 — CID 142635544

IUPAC2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(F)=C(N2CCNCC2)C(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C14H13FN2O4/c15-11-12(17-5-3-16-4-6-17)14(21)10-8(19)2-1-7(18)9(10)13(11)20/h1-2,16,18-19H,3-6H2
InChIKeyOQJJTSAZXHEHSQ-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.56
Rot. Bonds1

About 2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione

2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione (PubChem CID 142635544) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione
PubChem CID142635544
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(F)=C(N2CCNCC2)C(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C14H13FN2O4/c15-11-12(17-5-3-16-4-6-17)14(21)10-8(19)2-1-7(18)9(10)13(11)20/h1-2,16,18-19H,3-6H2
InChIKeyOQJJTSAZXHEHSQ-UHFFFAOYSA-N
XLogP0.56
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione (CID 142635544) is 2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione is O=C1C(F)=C(N2CCNCC2)C(=O)c2c(O)ccc(O)c21.
What is the InChIKey of 2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione?
The InChIKey is OQJJTSAZXHEHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c15-11-12(17-5-3-16-4-6-17)14(21)10-8(19)2-1-7(18)9(10)13(11)20/h1-2,16,18-19H,3-6H2.
What are the key properties of 2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione?
2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione has a molecular weight of 292.27 g/mol, XLogP of 0.56, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5,8-dihydroxy-3-piperazin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 142635544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).