2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde

C7H7N3O5 — CID 63801524

IUPAC2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde
SMILESCn1cc([N+](=O)[O-])c(=O)n(CC=O)c1=O
InChIInChI=1S/C7H7N3O5/c1-8-4-5(10(14)15)6(12)9(2-3-11)7(8)13/h3-4H,2H2,1H3
InChIKeyNASOXDKABWYDDW-UHFFFAOYSA-N
MW213.15 g/mol
LogP-1.35
Rot. Bonds3

About 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde

2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde (PubChem CID 63801524) has the molecular formula C7H7N3O5 and a molecular weight of 213.15 g/mol. Its IUPAC name is 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde
PubChem CID63801524
Molecular FormulaC7H7N3O5
Molecular Weight213.15 g/mol
Exact Mass213.04
IUPAC Name2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde
SMILESCn1cc([N+](=O)[O-])c(=O)n(CC=O)c1=O
InChIInChI=1S/C7H7N3O5/c1-8-4-5(10(14)15)6(12)9(2-3-11)7(8)13/h3-4H,2H2,1H3
InChIKeyNASOXDKABWYDDW-UHFFFAOYSA-N
XLogP-1.35
TPSA104.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
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 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde?
The IUPAC name of 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde (CID 63801524) is 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde is Cn1cc([N+](=O)[O-])c(=O)n(CC=O)c1=O.
What is the InChIKey of 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde?
The InChIKey is NASOXDKABWYDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O5/c1-8-4-5(10(14)15)6(12)9(2-3-11)7(8)13/h3-4H,2H2,1H3.
What are the key properties of 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde?
2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde has a molecular weight of 213.15 g/mol, XLogP of -1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitro-2,6-dioxopyrimidin-1-yl)acetaldehyde is sourced from PubChem (CID 63801524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).