2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid

C9H10FN3O6 — CID 81298641

IUPAC2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)O)c1=O
InChIInChI=1S/C9H10FN3O6/c1-2-3-11-4-5(13(18)19)7(14)12(9(11)17)6(10)8(15)16/h4,6H,2-3H2,1H3,(H,15,16)
InChIKeyMYMURPKQWVPECF-UHFFFAOYSA-N
MW275.19 g/mol
LogP-0.12
Rot. Bonds5

About 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid

2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid (PubChem CID 81298641) has the molecular formula C9H10FN3O6 and a molecular weight of 275.19 g/mol. Its IUPAC name is 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid
PubChem CID81298641
Molecular FormulaC9H10FN3O6
Molecular Weight275.19 g/mol
Exact Mass275.06
IUPAC Name2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)O)c1=O
InChIInChI=1S/C9H10FN3O6/c1-2-3-11-4-5(13(18)19)7(14)12(9(11)17)6(10)8(15)16/h4,6H,2-3H2,1H3,(H,15,16)
InChIKeyMYMURPKQWVPECF-UHFFFAOYSA-N
XLogP-0.12
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid (CID 81298641) is 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid is CCCn1cc([N+](=O)[O-])c(=O)n(C(F)C(=O)O)c1=O.
What is the InChIKey of 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid?
The InChIKey is MYMURPKQWVPECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O6/c1-2-3-11-4-5(13(18)19)7(14)12(9(11)17)6(10)8(15)16/h4,6H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid?
2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid has a molecular weight of 275.19 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(5-nitro-2,6-dioxo-3-propylpyrimidin-1-yl)acetic acid is sourced from PubChem (CID 81298641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).