5-nitro-8-pyrrolidin-1-ylquinoline

C13H13N3O2 — CID 2829609

IUPAC5-nitro-8-pyrrolidin-1-ylquinoline
SMILESO=[N+]([O-])c1ccc(N2CCCC2)c2ncccc12
InChIInChI=1S/C13H13N3O2/c17-16(18)11-5-6-12(15-8-1-2-9-15)13-10(11)4-3-7-14-13/h3-7H,1-2,8-9H2
InChIKeyDMERJCJHEOTUBG-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.74
Rot. Bonds2

About 5-nitro-8-pyrrolidin-1-ylquinoline

5-nitro-8-pyrrolidin-1-ylquinoline (PubChem CID 2829609) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 5-nitro-8-pyrrolidin-1-ylquinoline.

Molecular Properties

Compound Name5-nitro-8-pyrrolidin-1-ylquinoline
PubChem CID2829609
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name5-nitro-8-pyrrolidin-1-ylquinoline
SMILESO=[N+]([O-])c1ccc(N2CCCC2)c2ncccc12
InChIInChI=1S/C13H13N3O2/c17-16(18)11-5-6-12(15-8-1-2-9-15)13-10(11)4-3-7-14-13/h3-7H,1-2,8-9H2
InChIKeyDMERJCJHEOTUBG-UHFFFAOYSA-N
XLogP2.74
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-nitro-8-pyrrolidin-1-ylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-8-pyrrolidin-1-ylquinoline?
The IUPAC name of 5-nitro-8-pyrrolidin-1-ylquinoline (CID 2829609) is 5-nitro-8-pyrrolidin-1-ylquinoline.
What is the SMILES notation for 5-nitro-8-pyrrolidin-1-ylquinoline?
The canonical SMILES for 5-nitro-8-pyrrolidin-1-ylquinoline is O=[N+]([O-])c1ccc(N2CCCC2)c2ncccc12.
What is the InChIKey of 5-nitro-8-pyrrolidin-1-ylquinoline?
The InChIKey is DMERJCJHEOTUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-16(18)11-5-6-12(15-8-1-2-9-15)13-10(11)4-3-7-14-13/h3-7H,1-2,8-9H2.
What are the key properties of 5-nitro-8-pyrrolidin-1-ylquinoline?
5-nitro-8-pyrrolidin-1-ylquinoline has a molecular weight of 243.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-8-pyrrolidin-1-ylquinoline is sourced from PubChem (CID 2829609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).