7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine

C14H12FN3O2 — CID 83163974

IUPAC7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine
SMILESC#CC(C)(C)Nc1c(F)cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H12FN3O2/c1-4-14(2,3)17-13-10(15)8-11(18(19)20)9-6-5-7-16-12(9)13/h1,5-8,17H,2-3H3
InChIKeyOTGAMUVDTSWLCW-UHFFFAOYSA-N
MW273.27 g/mol
LogP3.11
Rot. Bonds3

About 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine

7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine (PubChem CID 83163974) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine.

Molecular Properties

Compound Name7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine
PubChem CID83163974
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine
SMILESC#CC(C)(C)Nc1c(F)cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H12FN3O2/c1-4-14(2,3)17-13-10(15)8-11(18(19)20)9-6-5-7-16-12(9)13/h1,5-8,17H,2-3H3
InChIKeyOTGAMUVDTSWLCW-UHFFFAOYSA-N
XLogP3.11
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-but-3-yn-2-yl-7-fluoro-5-nitroquinolin-8-amine
CID 114418109
N-butyl-7-fluoro-5-nitroquinolin-8-amine
CID 83165198
N'-(7-fluoro-5-nitroquinolin-8-yl)propane-1,3-diamine
CID 83164489
7-fluoro-N-(2-methylpentan-3-yl)-5-nitroquinolin-8-amine
CID 83165391
N-(3-ethoxypropyl)-7-fluoro-5-nitroquinolin-8-amine
CID 83165001
4-[(7-fluoro-5-nitroquinolin-8-yl)amino]butanamide
CID 83165202
1-(7-fluoro-5-nitroquinolin-8-yl)-N-methylpropan-2-amine
CID 83163979
3-[[(7-fluoro-5-nitroquinolin-8-yl)amino]methyl]cyclobutan-1-ol
CID 83164841
N-cyclohex-3-en-1-yl-7-fluoro-5-nitroquinolin-8-amine
CID 83164838
5-fluoro-8-methoxy-7-nitroquinoline
CID 166150140
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol
CID 107771097
N'-(7-fluoro-5-nitroquinolin-8-yl)-N'-methylethane-1,2-diamine
CID 83165215

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine?
The IUPAC name of 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine (CID 83163974) is 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine.
What is the SMILES notation for 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine?
The canonical SMILES for 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine is C#CC(C)(C)Nc1c(F)cc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine?
The InChIKey is OTGAMUVDTSWLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-4-14(2,3)17-13-10(15)8-11(18(19)20)9-6-5-7-16-12(9)13/h1,5-8,17H,2-3H3.
What are the key properties of 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine?
7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine has a molecular weight of 273.27 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine is sourced from PubChem (CID 83163974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).