3-(5-nitro-2-oxo-1-pyridinyl)propanal

C8H8N2O4 — CID 63040006

IUPAC3-(5-nitro-2-oxo-1-pyridinyl)propanal
SMILESO=CCCn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C8H8N2O4/c11-5-1-4-9-6-7(10(13)14)2-3-8(9)12/h2-3,5-6H,1,4H2
InChIKeyUHVCJOKWTWPSNM-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.35
Rot. Bonds4

About 3-(5-nitro-2-oxo-1-pyridinyl)propanal

3-(5-nitro-2-oxo-1-pyridinyl)propanal (PubChem CID 63040006) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-(5-nitro-2-oxo-1-pyridinyl)propanal.

Molecular Properties

Compound Name3-(5-nitro-2-oxo-1-pyridinyl)propanal
PubChem CID63040006
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name3-(5-nitro-2-oxo-1-pyridinyl)propanal
SMILESO=CCCn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C8H8N2O4/c11-5-1-4-9-6-7(10(13)14)2-3-8(9)12/h2-3,5-6H,1,4H2
InChIKeyUHVCJOKWTWPSNM-UHFFFAOYSA-N
XLogP0.35
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(5-nitro-2-oxo-1-pyridinyl)propanal?
The IUPAC name of 3-(5-nitro-2-oxo-1-pyridinyl)propanal (CID 63040006) is 3-(5-nitro-2-oxo-1-pyridinyl)propanal.
What is the SMILES notation for 3-(5-nitro-2-oxo-1-pyridinyl)propanal?
The canonical SMILES for 3-(5-nitro-2-oxo-1-pyridinyl)propanal is O=CCCn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 3-(5-nitro-2-oxo-1-pyridinyl)propanal?
The InChIKey is UHVCJOKWTWPSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-5-1-4-9-6-7(10(13)14)2-3-8(9)12/h2-3,5-6H,1,4H2.
What are the key properties of 3-(5-nitro-2-oxo-1-pyridinyl)propanal?
3-(5-nitro-2-oxo-1-pyridinyl)propanal has a molecular weight of 196.16 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-2-oxo-1-pyridinyl)propanal is sourced from PubChem (CID 63040006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).