2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde

C12H11FN2O3 — CID 114065144

IUPAC2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde
SMILESCC1C(=O)NC(=O)CN1c1cccc(F)c1C=O
InChIInChI=1S/C12H11FN2O3/c1-7-12(18)14-11(17)5-15(7)10-4-2-3-9(13)8(10)6-16/h2-4,6-7H,5H2,1H3,(H,14,17,18)
InChIKeyAYHYEZTXMMTOFP-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.49
Rot. Bonds2

About 2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde

2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde (PubChem CID 114065144) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde
PubChem CID114065144
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde
SMILESCC1C(=O)NC(=O)CN1c1cccc(F)c1C=O
InChIInChI=1S/C12H11FN2O3/c1-7-12(18)14-11(17)5-15(7)10-4-2-3-9(13)8(10)6-16/h2-4,6-7H,5H2,1H3,(H,14,17,18)
InChIKeyAYHYEZTXMMTOFP-UHFFFAOYSA-N
XLogP0.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde?
The IUPAC name of 2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde (CID 114065144) is 2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde?
The canonical SMILES for 2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde is CC1C(=O)NC(=O)CN1c1cccc(F)c1C=O.
What is the InChIKey of 2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde?
The InChIKey is AYHYEZTXMMTOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-7-12(18)14-11(17)5-15(7)10-4-2-3-9(13)8(10)6-16/h2-4,6-7H,5H2,1H3,(H,14,17,18).
What are the key properties of 2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde?
2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde has a molecular weight of 250.23 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2-methyl-3,5-dioxopiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 114065144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).