2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid

C11H9N3O7 — CID 63800272

IUPAC2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)cc1C(=O)O
InChIInChI=1S/C11H9N3O7/c1-5-7(10(16)17)2-6(21-5)3-13-4-8(14(19)20)9(15)12-11(13)18/h2,4H,3H2,1H3,(H,16,17)(H,12,15,18)
InChIKeyXEEHZAPRWLUNGC-UHFFFAOYSA-N
MW295.21 g/mol
LogP0.09
Rot. Bonds4

About 2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid

2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 63800272) has the molecular formula C11H9N3O7 and a molecular weight of 295.21 g/mol. Its IUPAC name is 2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
PubChem CID63800272
Molecular FormulaC11H9N3O7
Molecular Weight295.21 g/mol
Exact Mass295.04
IUPAC Name2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)cc1C(=O)O
InChIInChI=1S/C11H9N3O7/c1-5-7(10(16)17)2-6(21-5)3-13-4-8(14(19)20)9(15)12-11(13)18/h2,4H,3H2,1H3,(H,16,17)(H,12,15,18)
InChIKeyXEEHZAPRWLUNGC-UHFFFAOYSA-N
XLogP0.09
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 50.09
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid (CID 63800272) is 2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid is Cc1oc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is XEEHZAPRWLUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O7/c1-5-7(10(16)17)2-6(21-5)3-13-4-8(14(19)20)9(15)12-11(13)18/h2,4H,3H2,1H3,(H,16,17)(H,12,15,18).
What are the key properties of 2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 295.21 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 63800272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).