5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one

C14H14N4O3 — CID 83066906

IUPAC5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2ccnc3c([N+](=O)[O-])cccc23)N1
InChIInChI=1S/C14H14N4O3/c19-13-5-4-9(17-13)8-16-11-6-7-15-14-10(11)2-1-3-12(14)18(20)21/h1-3,6-7,9H,4-5,8H2,(H,15,16)(H,17,19)
InChIKeyOWTNDCSDLGDQMB-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.83
Rot. Bonds4

About 5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one

5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one (PubChem CID 83066906) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one
PubChem CID83066906
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2ccnc3c([N+](=O)[O-])cccc23)N1
InChIInChI=1S/C14H14N4O3/c19-13-5-4-9(17-13)8-16-11-6-7-15-14-10(11)2-1-3-12(14)18(20)21/h1-3,6-7,9H,4-5,8H2,(H,15,16)(H,17,19)
InChIKeyOWTNDCSDLGDQMB-UHFFFAOYSA-N
XLogP1.83
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
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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Related Compounds

(6R)-6-[[(8-chloroquinolin-4-yl)amino]methyl]piperidin-2-one
CID 167945217
8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine
CID 83067049
8-nitro-N-(2H-tetrazol-5-ylmethyl)quinolin-4-amine
CID 83066870
N-but-3-enyl-8-nitroquinolin-4-amine
CID 113465769
4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine
CID 83066852
N-(2-methylbutyl)-8-nitroquinolin-4-amine
CID 83061235
N-(cyclohexylmethyl)-8-nitroquinolin-5-amine
CID 43386314
4-[(8-nitroquinolin-4-yl)amino]butanoic acid
CID 83060998
8-nitro-N-pentan-3-ylquinolin-4-amine
CID 83060706
2-[(8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 83066709
8-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]quinolin-5-amine
CID 104973546

Frequently Asked Questions

What is the IUPAC name of 5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one (CID 83066906) is 5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one is O=C1CCC(CNc2ccnc3c([N+](=O)[O-])cccc23)N1.
What is the InChIKey of 5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one?
The InChIKey is OWTNDCSDLGDQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-13-5-4-9(17-13)8-16-11-6-7-15-14-10(11)2-1-3-12(14)18(20)21/h1-3,6-7,9H,4-5,8H2,(H,15,16)(H,17,19).
What are the key properties of 5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one?
5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one has a molecular weight of 286.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 83066906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).