3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one

C10H15N3O3 — CID 82994498

IUPAC3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one
SMILESCCCNCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O3/c1-2-4-11-5-7-12-6-3-10(14)9(8-12)13(15)16/h3,6,8,11H,2,4-5,7H2,1H3
InChIKeyUDCHBEFJXXSUMJ-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.76
Rot. Bonds6

About 3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one

3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one (PubChem CID 82994498) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one
PubChem CID82994498
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one
SMILESCCCNCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O3/c1-2-4-11-5-7-12-6-3-10(14)9(8-12)13(15)16/h3,6,8,11H,2,4-5,7H2,1H3
InChIKeyUDCHBEFJXXSUMJ-UHFFFAOYSA-N
XLogP0.76
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(propylamino)ethyl]pyridin-4-one?
The IUPAC name of 3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one (CID 82994498) is 3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one.
What is the SMILES notation for 3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one?
The canonical SMILES for 3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one is CCCNCCn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one?
The InChIKey is UDCHBEFJXXSUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-2-4-11-5-7-12-6-3-10(14)9(8-12)13(15)16/h3,6,8,11H,2,4-5,7H2,1H3.
What are the key properties of 3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one?
3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one has a molecular weight of 225.25 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[2-(propylamino)ethyl]pyridin-4-one is sourced from PubChem (CID 82994498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).