3-[(3-nitroquinolin-4-yl)amino]propanamide

C12H12N4O3 — CID 103963977

IUPAC3-[(3-nitroquinolin-4-yl)amino]propanamide
SMILESNC(=O)CCNc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C12H12N4O3/c13-11(17)5-6-14-12-8-3-1-2-4-9(8)15-7-10(12)16(18)19/h1-4,7H,5-6H2,(H2,13,17)(H,14,15)
InChIKeyQJJJTVRVBQCDGZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.43
Rot. Bonds5

About 3-[(3-nitroquinolin-4-yl)amino]propanamide

3-[(3-nitroquinolin-4-yl)amino]propanamide (PubChem CID 103963977) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-[(3-nitroquinolin-4-yl)amino]propanamide.

Molecular Properties

Compound Name3-[(3-nitroquinolin-4-yl)amino]propanamide
PubChem CID103963977
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-[(3-nitroquinolin-4-yl)amino]propanamide
SMILESNC(=O)CCNc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C12H12N4O3/c13-11(17)5-6-14-12-8-3-1-2-4-9(8)15-7-10(12)16(18)19/h1-4,7H,5-6H2,(H2,13,17)(H,14,15)
InChIKeyQJJJTVRVBQCDGZ-UHFFFAOYSA-N
XLogP1.43
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.43
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

4-Nitroquinoline 1-Oxide
CID 5955
8-Nitroquinoline
CID 11830
5-Nitroquinoline
CID 11829
3-Methyl-4-nitroquinoline N-oxide
CID 26446
Quinoline, 4-nitro-
CID 77341
N-(quinolin-3-yl)-6-(sulfamoylamino)hexanamide
CID 44591342
(2S)-1-amino-3-((5-nitroquinolin-8-yl)amino)propan-2-ol
CID 6540273
3-(4-Acetylpiperazin-1-yl)-5-(3-nitrobenzylamino)-7-(trifluoromethyl)quinoline
CID 50997096
N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine
CID 2829587
3-Nitroquinoline
CID 25551
N',N'-dimethyl-N-(7-nitro-4-quinolyl)propane-1,3-diamine
CID 372707
N-quinolin-8-ylpropanamide
CID 2963713

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitroquinolin-4-yl)amino]propanamide?
The IUPAC name of 3-[(3-nitroquinolin-4-yl)amino]propanamide (CID 103963977) is 3-[(3-nitroquinolin-4-yl)amino]propanamide.
What is the SMILES notation for 3-[(3-nitroquinolin-4-yl)amino]propanamide?
The canonical SMILES for 3-[(3-nitroquinolin-4-yl)amino]propanamide is NC(=O)CCNc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of 3-[(3-nitroquinolin-4-yl)amino]propanamide?
The InChIKey is QJJJTVRVBQCDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c13-11(17)5-6-14-12-8-3-1-2-4-9(8)15-7-10(12)16(18)19/h1-4,7H,5-6H2,(H2,13,17)(H,14,15).
What are the key properties of 3-[(3-nitroquinolin-4-yl)amino]propanamide?
3-[(3-nitroquinolin-4-yl)amino]propanamide has a molecular weight of 260.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitroquinolin-4-yl)amino]propanamide is sourced from PubChem (CID 103963977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).