3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid

C14H9FO4 — CID 68773837

IUPAC3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid
SMILESCC(=CC1=C(F)C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H9FO4/c1-7(14(18)19)6-10-11(15)13(17)9-5-3-2-4-8(9)12(10)16/h2-6H,1H3,(H,18,19)
InChIKeyNVBQFYMTJRPSBK-UHFFFAOYSA-N
MW260.22 g/mol
LogP2.32
Rot. Bonds2

About 3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid

3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid (PubChem CID 68773837) has the molecular formula C14H9FO4 and a molecular weight of 260.22 g/mol. Its IUPAC name is 3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid
PubChem CID68773837
Molecular FormulaC14H9FO4
Molecular Weight260.22 g/mol
Exact Mass260.05
IUPAC Name3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid
SMILESCC(=CC1=C(F)C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H9FO4/c1-7(14(18)19)6-10-11(15)13(17)9-5-3-2-4-8(9)12(10)16/h2-6H,1H3,(H,18,19)
InChIKeyNVBQFYMTJRPSBK-UHFFFAOYSA-N
XLogP2.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid (CID 68773837) is 3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid is CC(=CC1=C(F)C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid?
The InChIKey is NVBQFYMTJRPSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FO4/c1-7(14(18)19)6-10-11(15)13(17)9-5-3-2-4-8(9)12(10)16/h2-6H,1H3,(H,18,19).
What are the key properties of 3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid?
3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid has a molecular weight of 260.22 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 68773837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).