4-[(8-nitroquinolin-4-yl)amino]butanoic acid

C13H13N3O4 — CID 83060998

IUPAC4-[(8-nitroquinolin-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1ccnc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H13N3O4/c17-12(18)5-2-7-14-10-6-8-15-13-9(10)3-1-4-11(13)16(19)20/h1,3-4,6,8H,2,5,7H2,(H,14,15)(H,17,18)
InChIKeyVCAYCMYTEFALEU-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.42
Rot. Bonds6

About 4-[(8-nitroquinolin-4-yl)amino]butanoic acid

4-[(8-nitroquinolin-4-yl)amino]butanoic acid (PubChem CID 83060998) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[(8-nitroquinolin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(8-nitroquinolin-4-yl)amino]butanoic acid
PubChem CID83060998
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-[(8-nitroquinolin-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1ccnc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C13H13N3O4/c17-12(18)5-2-7-14-10-6-8-15-13-9(10)3-1-4-11(13)16(19)20/h1,3-4,6,8H,2,5,7H2,(H,14,15)(H,17,18)
InChIKeyVCAYCMYTEFALEU-UHFFFAOYSA-N
XLogP2.42
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
3-[(8-nitroquinolin-5-yl)amino]propanoic acid
CID 43449368
3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106307225
N-but-3-enyl-8-nitroquinolin-4-amine
CID 113465769
2-[(8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 83066709
3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
CID 43386308
3-[(8-nitroquinolin-4-yl)amino]pentanoic acid
CID 83066525
N-(2-methylbutyl)-8-nitroquinolin-4-amine
CID 83061235
8-nitro-N-(2H-tetrazol-5-ylmethyl)quinolin-4-amine
CID 83066870
2-methyl-1-[(8-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106290733
N'-(8-nitroquinolin-5-yl)butane-1,4-diamine
CID 60895239
8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine
CID 83066852

Frequently Asked Questions

What is the IUPAC name of 4-[(8-nitroquinolin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(8-nitroquinolin-4-yl)amino]butanoic acid (CID 83060998) is 4-[(8-nitroquinolin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(8-nitroquinolin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(8-nitroquinolin-4-yl)amino]butanoic acid is O=C(O)CCCNc1ccnc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 4-[(8-nitroquinolin-4-yl)amino]butanoic acid?
The InChIKey is VCAYCMYTEFALEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-12(18)5-2-7-14-10-6-8-15-13-9(10)3-1-4-11(13)16(19)20/h1,3-4,6,8H,2,5,7H2,(H,14,15)(H,17,18).
What are the key properties of 4-[(8-nitroquinolin-4-yl)amino]butanoic acid?
4-[(8-nitroquinolin-4-yl)amino]butanoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-nitroquinolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 83060998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).