1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde

C16H11N3O6 — CID 57392921

IUPAC1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)[nH]c1=O
InChIInChI=1S/C16H11N3O6/c20-9-10-7-18(16(22)17-15(10)21)8-11-5-6-14(25-11)12-3-1-2-4-13(12)19(23)24/h1-7,9H,8H2,(H,17,21,22)
InChIKeySPIIZGFOUFBSOM-UHFFFAOYSA-N
MW341.28 g/mol
LogP1.57
Rot. Bonds5

About 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde

1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde (PubChem CID 57392921) has the molecular formula C16H11N3O6 and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde
PubChem CID57392921
Molecular FormulaC16H11N3O6
Molecular Weight341.28 g/mol
Exact Mass341.06
IUPAC Name1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)[nH]c1=O
InChIInChI=1S/C16H11N3O6/c20-9-10-7-18(16(22)17-15(10)21)8-11-5-6-14(25-11)12-3-1-2-4-13(12)19(23)24/h1-7,9H,8H2,(H,17,21,22)
InChIKeySPIIZGFOUFBSOM-UHFFFAOYSA-N
XLogP1.57
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde (CID 57392921) is 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde is O=Cc1cn(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde?
The InChIKey is SPIIZGFOUFBSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6/c20-9-10-7-18(16(22)17-15(10)21)8-11-5-6-14(25-11)12-3-1-2-4-13(12)19(23)24/h1-7,9H,8H2,(H,17,21,22).
What are the key properties of 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde?
1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde has a molecular weight of 341.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2,4-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 57392921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).