5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine

C13H12N6O3 — CID 86804798

IUPAC5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(CCNc2ccc([N+](=O)[O-])c3cccnc23)o1
InChIInChI=1S/C13H12N6O3/c14-13-18-17-11(22-13)5-7-15-9-3-4-10(19(20)21)8-2-1-6-16-12(8)9/h1-4,6,15H,5,7H2,(H2,14,18)
InChIKeyOYCUYOQJJSRIPN-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.76
Rot. Bonds5

About 5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine

5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 86804798) has the molecular formula C13H12N6O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is 5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID86804798
Molecular FormulaC13H12N6O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(CCNc2ccc([N+](=O)[O-])c3cccnc23)o1
InChIInChI=1S/C13H12N6O3/c14-13-18-17-11(22-13)5-7-15-9-3-4-10(19(20)21)8-2-1-6-16-12(8)9/h1-4,6,15H,5,7H2,(H2,14,18)
InChIKeyOYCUYOQJJSRIPN-UHFFFAOYSA-N
XLogP1.76
TPSA133.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine
CID 64529666
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
5-nitro-N-(oxan-4-ylmethyl)quinolin-8-amine
CID 62350492
N-[2-(furan-2-yl)ethyl]-8-nitroquinolin-5-amine
CID 60661662
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613
N'-(8-nitroquinolin-5-yl)butane-1,4-diamine
CID 60895239
N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine
CID 3119297
5-nitro-N-[2-(4-propylphenoxy)ethyl]quinolin-8-amine
CID 2867395

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine (CID 86804798) is 5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine is Nc1nnc(CCNc2ccc([N+](=O)[O-])c3cccnc23)o1.
What is the InChIKey of 5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is OYCUYOQJJSRIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3/c14-13-18-17-11(22-13)5-7-15-9-3-4-10(19(20)21)8-2-1-6-16-12(8)9/h1-4,6,15H,5,7H2,(H2,14,18).
What are the key properties of 5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine?
5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 300.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-nitroquinolin-8-yl)amino]ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 86804798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).