3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate

C9H9FNO4- — CID 167333147

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate
SMILESCC1=C(C)C(=O)N(CC(F)C(=O)[O-])C1=O
InChIInChI=1S/C9H10FNO4/c1-4-5(2)8(13)11(7(4)12)3-6(10)9(14)15/h6H,3H2,1-2H3,(H,14,15)/p-1
InChIKeyKRNJXXMQYCUNTL-UHFFFAOYSA-M
MW214.17 g/mol
LogP-1.22
Rot. Bonds3

About 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate (PubChem CID 167333147) has the molecular formula C9H9FNO4- and a molecular weight of 214.17 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate
PubChem CID167333147
Molecular FormulaC9H9FNO4-
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate
SMILESCC1=C(C)C(=O)N(CC(F)C(=O)[O-])C1=O
InChIInChI=1S/C9H10FNO4/c1-4-5(2)8(13)11(7(4)12)3-6(10)9(14)15/h6H,3H2,1-2H3,(H,14,15)/p-1
InChIKeyKRNJXXMQYCUNTL-UHFFFAOYSA-M
XLogP-1.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate (CID 167333147) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate is CC1=C(C)C(=O)N(CC(F)C(=O)[O-])C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate?
The InChIKey is KRNJXXMQYCUNTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10FNO4/c1-4-5(2)8(13)11(7(4)12)3-6(10)9(14)15/h6H,3H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate has a molecular weight of 214.17 g/mol, XLogP of -1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate is sourced from PubChem (CID 167333147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).