3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one

C13H13N3O3 — CID 23339835

IUPAC3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one
SMILESCCCn1cc(-c2ccncc2)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C13H13N3O3/c1-2-7-15-9-11(10-3-5-14-6-4-10)8-12(13(15)17)16(18)19/h3-6,8-9H,2,7H2,1H3
InChIKeyRXBPSOSSQXCRSC-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.23
Rot. Bonds4

About 3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one

3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one (PubChem CID 23339835) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one.

Molecular Properties

Compound Name3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one
PubChem CID23339835
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one
SMILESCCCn1cc(-c2ccncc2)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C13H13N3O3/c1-2-7-15-9-11(10-3-5-14-6-4-10)8-12(13(15)17)16(18)19/h3-6,8-9H,2,7H2,1H3
InChIKeyRXBPSOSSQXCRSC-UHFFFAOYSA-N
XLogP2.23
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one?
The IUPAC name of 3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one (CID 23339835) is 3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one.
What is the SMILES notation for 3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one?
The canonical SMILES for 3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one is CCCn1cc(-c2ccncc2)cc([N+](=O)[O-])c1=O.
What is the InChIKey of 3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one?
The InChIKey is RXBPSOSSQXCRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-7-15-9-11(10-3-5-14-6-4-10)8-12(13(15)17)16(18)19/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one?
3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one has a molecular weight of 259.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-propyl-5-pyridin-4-ylpyridin-2-one is sourced from PubChem (CID 23339835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).