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

C11H17N3O3 — CID 82994759

IUPAC3-nitro-1-[3-(propylamino)propyl]pyridin-4-one
SMILESCCCNCCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-2-5-12-6-3-7-13-8-4-11(15)10(9-13)14(16)17/h4,8-9,12H,2-3,5-7H2,1H3
InChIKeyNCIFQNGHKDOVEO-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.15
Rot. Bonds7

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

3-nitro-1-[3-(propylamino)propyl]pyridin-4-one (PubChem CID 82994759) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-nitro-1-[3-(propylamino)propyl]pyridin-4-one.

Molecular Properties

Compound Name3-nitro-1-[3-(propylamino)propyl]pyridin-4-one
PubChem CID82994759
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-nitro-1-[3-(propylamino)propyl]pyridin-4-one
SMILESCCCNCCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-2-5-12-6-3-7-13-8-4-11(15)10(9-13)14(16)17/h4,8-9,12H,2-3,5-7H2,1H3
InChIKeyNCIFQNGHKDOVEO-UHFFFAOYSA-N
XLogP1.15
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.15
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-[3-(propylamino)propyl]pyridin-4-one?
The IUPAC name of 3-nitro-1-[3-(propylamino)propyl]pyridin-4-one (CID 82994759) is 3-nitro-1-[3-(propylamino)propyl]pyridin-4-one.
What is the SMILES notation for 3-nitro-1-[3-(propylamino)propyl]pyridin-4-one?
The canonical SMILES for 3-nitro-1-[3-(propylamino)propyl]pyridin-4-one is CCCNCCCn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-1-[3-(propylamino)propyl]pyridin-4-one?
The InChIKey is NCIFQNGHKDOVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-5-12-6-3-7-13-8-4-11(15)10(9-13)14(16)17/h4,8-9,12H,2-3,5-7H2,1H3.
What are the key properties of 3-nitro-1-[3-(propylamino)propyl]pyridin-4-one?
3-nitro-1-[3-(propylamino)propyl]pyridin-4-one has a molecular weight of 239.27 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[3-(propylamino)propyl]pyridin-4-one is sourced from PubChem (CID 82994759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).