7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione

C13H11FO3 — CID 129251576

IUPAC7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione
SMILESCC(C)OC1=CC(=O)C(=O)c2cc(F)ccc21
InChIInChI=1S/C13H11FO3/c1-7(2)17-12-6-11(15)13(16)10-5-8(14)3-4-9(10)12/h3-7H,1-2H3
InChIKeyNNPBVMYDPDVSDS-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.36
Rot. Bonds2

About 7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione

7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione (PubChem CID 129251576) has the molecular formula C13H11FO3 and a molecular weight of 234.23 g/mol. Its IUPAC name is 7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione.

Molecular Properties

Compound Name7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione
PubChem CID129251576
Molecular FormulaC13H11FO3
Molecular Weight234.23 g/mol
Exact Mass234.07
IUPAC Name7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione
SMILESCC(C)OC1=CC(=O)C(=O)c2cc(F)ccc21
InChIInChI=1S/C13H11FO3/c1-7(2)17-12-6-11(15)13(16)10-5-8(14)3-4-9(10)12/h3-7H,1-2H3
InChIKeyNNPBVMYDPDVSDS-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione?
The IUPAC name of 7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione (CID 129251576) is 7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione.
What is the SMILES notation for 7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione?
The canonical SMILES for 7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione is CC(C)OC1=CC(=O)C(=O)c2cc(F)ccc21.
What is the InChIKey of 7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione?
The InChIKey is NNPBVMYDPDVSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3/c1-7(2)17-12-6-11(15)13(16)10-5-8(14)3-4-9(10)12/h3-7H,1-2H3.
What are the key properties of 7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione?
7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione has a molecular weight of 234.23 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-propan-2-yloxynaphthalene-1,2-dione is sourced from PubChem (CID 129251576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).