2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid

C6H4FN3O5 — CID 104697111

IUPAC2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid
SMILESO=C(O)C(F)n1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C6H4FN3O5/c7-4(5(11)12)9-2-3(10(14)15)1-8-6(9)13/h1-2,4H,(H,11,12)
InChIKeyVVCCGUUSYNFCFZ-UHFFFAOYSA-N
MW217.11 g/mol
LogP-0.30
Rot. Bonds3

About 2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid

2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid (PubChem CID 104697111) has the molecular formula C6H4FN3O5 and a molecular weight of 217.11 g/mol. Its IUPAC name is 2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid
PubChem CID104697111
Molecular FormulaC6H4FN3O5
Molecular Weight217.11 g/mol
Exact Mass217.01
IUPAC Name2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid
SMILESO=C(O)C(F)n1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C6H4FN3O5/c7-4(5(11)12)9-2-3(10(14)15)1-8-6(9)13/h1-2,4H,(H,11,12)
InChIKeyVVCCGUUSYNFCFZ-UHFFFAOYSA-N
XLogP-0.30
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(3-hydroxybutan-2-yl)-5-nitropyrimidin-2-one
CID 104697248
ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate
CID 113442579
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
2-fluoro-2-(6-nitroindol-1-yl)acetic acid
CID 81297879
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363
1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one
CID 113448972
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one
CID 113442591
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride
CID 87275022
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid (CID 104697111) is 2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid is O=C(O)C(F)n1cc([N+](=O)[O-])cnc1=O.
What is the InChIKey of 2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid?
The InChIKey is VVCCGUUSYNFCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FN3O5/c7-4(5(11)12)9-2-3(10(14)15)1-8-6(9)13/h1-2,4H,(H,11,12).
What are the key properties of 2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid?
2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid has a molecular weight of 217.11 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(5-nitro-2-oxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 104697111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).