5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid

C10H7N3O7 — CID 63799571

IUPAC5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)o1
InChIInChI=1S/C10H7N3O7/c14-8-6(13(18)19)4-12(10(17)11-8)3-5-1-2-7(20-5)9(15)16/h1-2,4H,3H2,(H,15,16)(H,11,14,17)
InChIKeyUMFBNXIUNNULTM-UHFFFAOYSA-N
MW281.18 g/mol
LogP-0.22
Rot. Bonds4

About 5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid

5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 63799571) has the molecular formula C10H7N3O7 and a molecular weight of 281.18 g/mol. Its IUPAC name is 5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID63799571
Molecular FormulaC10H7N3O7
Molecular Weight281.18 g/mol
Exact Mass281.03
IUPAC Name5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)o1
InChIInChI=1S/C10H7N3O7/c14-8-6(13(18)19)4-12(10(17)11-8)3-5-1-2-7(20-5)9(15)16/h1-2,4H,3H2,(H,15,16)(H,11,14,17)
InChIKeyUMFBNXIUNNULTM-UHFFFAOYSA-N
XLogP-0.22
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
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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Related Compounds

2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
CID 63800272
1-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810824
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817
1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 24757187
2-(5-nitro-2,4-dioxopyrimidin-1-yl)acetate
CID 7175713
1-[(3-bromo-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811610
1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
CID 63800122
1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811437
2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 63811773
1-[(3-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810003
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 79351546
5-nitro-1-(3-phenylpropyl)pyrimidine-2,4-dione
CID 63811604

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid (CID 63799571) is 5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)o1.
What is the InChIKey of 5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is UMFBNXIUNNULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O7/c14-8-6(13(18)19)4-12(10(17)11-8)3-5-1-2-7(20-5)9(15)16/h1-2,4H,3H2,(H,15,16)(H,11,14,17).
What are the key properties of 5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 281.18 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63799571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).