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

C12H11N3O4 — CID 43449368

IUPAC3-[(8-nitroquinolin-5-yl)amino]propanoic acid
SMILESO=C(O)CCNc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C12H11N3O4/c16-11(17)5-7-13-9-3-4-10(15(18)19)12-8(9)2-1-6-14-12/h1-4,6,13H,5,7H2,(H,16,17)
InChIKeyKPLPOMSBPBZIBC-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.03
Rot. Bonds5

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

3-[(8-nitroquinolin-5-yl)amino]propanoic acid (PubChem CID 43449368) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-[(8-nitroquinolin-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(8-nitroquinolin-5-yl)amino]propanoic acid
PubChem CID43449368
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-[(8-nitroquinolin-5-yl)amino]propanoic acid
SMILESO=C(O)CCNc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C12H11N3O4/c16-11(17)5-7-13-9-3-4-10(15(18)19)12-8(9)2-1-6-14-12/h1-4,6,13H,5,7H2,(H,16,17)
InChIKeyKPLPOMSBPBZIBC-UHFFFAOYSA-N
XLogP2.03
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.03
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

3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
CID 43386308
4-[(8-nitroquinolin-4-yl)amino]butanoic acid
CID 83060998
3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 64700007
N-(2-methylsulfanylethyl)-8-nitroquinolin-5-amine
CID 60661616
N'-(8-nitroquinolin-5-yl)butane-1,4-diamine
CID 60895239
3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 43449375
2-hydroxy-3-[(8-nitroquinolin-5-yl)amino]propanamide
CID 106170758
N-cyclopropyl-N'-(8-nitroquinolin-5-yl)ethane-1,2-diamine
CID 62664848
N-(3-methoxypropyl)-8-nitroquinolin-5-amine
CID 43386307
1-[2-[(8-nitroquinolin-5-yl)amino]ethylamino]propan-2-ol
CID 104594236
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298

Frequently Asked Questions

What is the IUPAC name of 3-[(8-nitroquinolin-5-yl)amino]propanoic acid?
The IUPAC name of 3-[(8-nitroquinolin-5-yl)amino]propanoic acid (CID 43449368) is 3-[(8-nitroquinolin-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(8-nitroquinolin-5-yl)amino]propanoic acid?
The canonical SMILES for 3-[(8-nitroquinolin-5-yl)amino]propanoic acid is O=C(O)CCNc1ccc([N+](=O)[O-])c2ncccc12.
What is the InChIKey of 3-[(8-nitroquinolin-5-yl)amino]propanoic acid?
The InChIKey is KPLPOMSBPBZIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-11(17)5-7-13-9-3-4-10(15(18)19)12-8(9)2-1-6-14-12/h1-4,6,13H,5,7H2,(H,16,17).
What are the key properties of 3-[(8-nitroquinolin-5-yl)amino]propanoic acid?
3-[(8-nitroquinolin-5-yl)amino]propanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.03, 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]propanoic acid is sourced from PubChem (CID 43449368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).