1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone

C21H24N2O3 — CID 3008485

IUPAC1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C3CCCC3)ccc2c1C1CCCC1
InChIInChI=1S/C21H24N2O3/c1-13(24)17-12-19(23(25)26)21-16(20(17)15-8-4-5-9-15)10-11-18(22-21)14-6-2-3-7-14/h10-12,14-15H,2-9H2,1H3
InChIKeyFDQZOKJJUUPEKW-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.66
Rot. Bonds4

About 1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone

1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone (PubChem CID 3008485) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone
PubChem CID3008485
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C3CCCC3)ccc2c1C1CCCC1
InChIInChI=1S/C21H24N2O3/c1-13(24)17-12-19(23(25)26)21-16(20(17)15-8-4-5-9-15)10-11-18(22-21)14-6-2-3-7-14/h10-12,14-15H,2-9H2,1H3
InChIKeyFDQZOKJJUUPEKW-UHFFFAOYSA-N
XLogP5.66
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.66
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone?
The IUPAC name of 1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone (CID 3008485) is 1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone.
What is the SMILES notation for 1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone?
The canonical SMILES for 1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c2nc(C3CCCC3)ccc2c1C1CCCC1.
What is the InChIKey of 1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone?
The InChIKey is FDQZOKJJUUPEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13(24)17-12-19(23(25)26)21-16(20(17)15-8-4-5-9-15)10-11-18(22-21)14-6-2-3-7-14/h10-12,14-15H,2-9H2,1H3.
What are the key properties of 1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone?
1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone has a molecular weight of 352.43 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dicyclopentyl-8-nitroquinolin-6-yl)ethanone is sourced from PubChem (CID 3008485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).