2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid

C12H9N3O6 — CID 28690488

IUPAC2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c(=O)n(-c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C12H9N3O6/c16-10(17)4-7-6-13-12(19)14(11(7)18)8-2-1-3-9(5-8)15(20)21/h1-3,5-6H,4H2,(H,13,19)(H,16,17)
InChIKeyZNYBOSLZZMKWRI-UHFFFAOYSA-N
MW291.22 g/mol
LogP0.06
Rot. Bonds4

About 2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid

2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 28690488) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID28690488
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC Name2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c(=O)n(-c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C12H9N3O6/c16-10(17)4-7-6-13-12(19)14(11(7)18)8-2-1-3-9(5-8)15(20)21/h1-3,5-6H,4H2,(H,13,19)(H,16,17)
InChIKeyZNYBOSLZZMKWRI-UHFFFAOYSA-N
XLogP0.06
TPSA135.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 50.06
H-Bond Donors ≤ 52
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

4-hydroxy-3-(3-nitrophenyl)-1H-imidazol-2-one
CID 90721926
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
2-(5-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 83814946
2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
CID 82446435
3-(aminomethyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 81488448
3-(4-ethoxyphenyl)-N-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 7137314
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid (CID 28690488) is 2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid is O=C(O)Cc1c[nH]c(=O)n(-c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is ZNYBOSLZZMKWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6/c16-10(17)4-7-6-13-12(19)14(11(7)18)8-2-1-3-9(5-8)15(20)21/h1-3,5-6H,4H2,(H,13,19)(H,16,17).
What are the key properties of 2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid?
2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 291.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 28690488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).