1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone

C16H16N2O3 — CID 3008484

IUPAC1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2ncccc2c1C1CCCC1
InChIInChI=1S/C16H16N2O3/c1-10(19)13-9-14(18(20)21)16-12(7-4-8-17-16)15(13)11-5-2-3-6-11/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeySRHFJOGVBCSTLE-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.00
Rot. Bonds3

About 1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone

1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone (PubChem CID 3008484) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone
PubChem CID3008484
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2ncccc2c1C1CCCC1
InChIInChI=1S/C16H16N2O3/c1-10(19)13-9-14(18(20)21)16-12(7-4-8-17-16)15(13)11-5-2-3-6-11/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeySRHFJOGVBCSTLE-UHFFFAOYSA-N
XLogP4.00
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.00
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-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone?
The IUPAC name of 1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone (CID 3008484) is 1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone.
What is the SMILES notation for 1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone?
The canonical SMILES for 1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c2ncccc2c1C1CCCC1.
What is the InChIKey of 1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone?
The InChIKey is SRHFJOGVBCSTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10(19)13-9-14(18(20)21)16-12(7-4-8-17-16)15(13)11-5-2-3-6-11/h4,7-9,11H,2-3,5-6H2,1H3.
What are the key properties of 1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone?
1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone has a molecular weight of 284.31 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopentyl-8-nitroquinolin-6-yl)ethanone is sourced from PubChem (CID 3008484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).