3-[(8-nitroquinolin-5-yl)amino]butanoic acid

C13H13N3O4 — CID 43449375

IUPAC3-[(8-nitroquinolin-5-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C13H13N3O4/c1-8(7-12(17)18)15-10-4-5-11(16(19)20)13-9(10)3-2-6-14-13/h2-6,8,15H,7H2,1H3,(H,17,18)
InChIKeyPQTHEUCTSKKUPC-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.42
Rot. Bonds5

About 3-[(8-nitroquinolin-5-yl)amino]butanoic acid

3-[(8-nitroquinolin-5-yl)amino]butanoic acid (PubChem CID 43449375) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[(8-nitroquinolin-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(8-nitroquinolin-5-yl)amino]butanoic acid
PubChem CID43449375
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[(8-nitroquinolin-5-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C13H13N3O4/c1-8(7-12(17)18)15-10-4-5-11(16(19)20)13-9(10)3-2-6-14-13/h2-6,8,15H,7H2,1H3,(H,17,18)
InChIKeyPQTHEUCTSKKUPC-UHFFFAOYSA-N
XLogP2.42
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.42
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

8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 64700007
3-[(8-nitroquinolin-5-yl)amino]propanoic acid
CID 43449368
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
3-[(8-nitroquinolin-4-yl)amino]pentanoic acid
CID 83066525
1-[2-[(8-nitroquinolin-5-yl)amino]ethylamino]propan-2-ol
CID 104594236
4-[(8-nitroquinolin-4-yl)amino]pentan-1-ol
CID 83060786
N-(1-methylsulfonylpropan-2-yl)-8-nitroquinolin-4-amine
CID 83067027
2-[(8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 83066709
2-hydroxy-3-[(8-nitroquinolin-5-yl)amino]propanamide
CID 106170758
N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine
CID 115637728
2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
CID 65314483

Frequently Asked Questions

What is the IUPAC name of 3-[(8-nitroquinolin-5-yl)amino]butanoic acid?
The IUPAC name of 3-[(8-nitroquinolin-5-yl)amino]butanoic acid (CID 43449375) is 3-[(8-nitroquinolin-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(8-nitroquinolin-5-yl)amino]butanoic acid?
The canonical SMILES for 3-[(8-nitroquinolin-5-yl)amino]butanoic acid is CC(CC(=O)O)Nc1ccc([N+](=O)[O-])c2ncccc12.
What is the InChIKey of 3-[(8-nitroquinolin-5-yl)amino]butanoic acid?
The InChIKey is PQTHEUCTSKKUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8(7-12(17)18)15-10-4-5-11(16(19)20)13-9(10)3-2-6-14-13/h2-6,8,15H,7H2,1H3,(H,17,18).
What are the key properties of 3-[(8-nitroquinolin-5-yl)amino]butanoic acid?
3-[(8-nitroquinolin-5-yl)amino]butanoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-nitroquinolin-5-yl)amino]butanoic acid is sourced from PubChem (CID 43449375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).