3-nitro-1-prop-2-enylpyridin-2-one

C8H8N2O3 — CID 22405533

IUPAC3-nitro-1-prop-2-enylpyridin-2-one
SMILESC=CCn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H8N2O3/c1-2-5-9-6-3-4-7(8(9)11)10(12)13/h2-4,6H,1,5H2
InChIKeyIFBHSOTWUHINBQ-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.94
Rot. Bonds3

About 3-nitro-1-prop-2-enylpyridin-2-one

3-nitro-1-prop-2-enylpyridin-2-one (PubChem CID 22405533) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-nitro-1-prop-2-enylpyridin-2-one.

Molecular Properties

Compound Name3-nitro-1-prop-2-enylpyridin-2-one
PubChem CID22405533
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name3-nitro-1-prop-2-enylpyridin-2-one
SMILESC=CCn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H8N2O3/c1-2-5-9-6-3-4-7(8(9)11)10(12)13/h2-4,6H,1,5H2
InChIKeyIFBHSOTWUHINBQ-UHFFFAOYSA-N
XLogP0.94
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-nitro-1-prop-2-enylpyridin-2-one?
The IUPAC name of 3-nitro-1-prop-2-enylpyridin-2-one (CID 22405533) is 3-nitro-1-prop-2-enylpyridin-2-one.
What is the SMILES notation for 3-nitro-1-prop-2-enylpyridin-2-one?
The canonical SMILES for 3-nitro-1-prop-2-enylpyridin-2-one is C=CCn1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of 3-nitro-1-prop-2-enylpyridin-2-one?
The InChIKey is IFBHSOTWUHINBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-2-5-9-6-3-4-7(8(9)11)10(12)13/h2-4,6H,1,5H2.
What are the key properties of 3-nitro-1-prop-2-enylpyridin-2-one?
3-nitro-1-prop-2-enylpyridin-2-one has a molecular weight of 180.16 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-prop-2-enylpyridin-2-one is sourced from PubChem (CID 22405533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).