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

C17H18N2O3 — CID 3008486

IUPAC1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2ncccc2c1C1CCCCC1
InChIInChI=1S/C17H18N2O3/c1-11(20)14-10-15(19(21)22)17-13(8-5-9-18-17)16(14)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7H2,1H3
InChIKeyHFCIHJQHZYQMTO-UHFFFAOYSA-N
MW298.34 g/mol
LogP4.39
Rot. Bonds3

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

1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone (PubChem CID 3008486) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone
PubChem CID3008486
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2ncccc2c1C1CCCCC1
InChIInChI=1S/C17H18N2O3/c1-11(20)14-10-15(19(21)22)17-13(8-5-9-18-17)16(14)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7H2,1H3
InChIKeyHFCIHJQHZYQMTO-UHFFFAOYSA-N
XLogP4.39
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 54.39
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-cyclohexyl-8-nitroquinolin-6-yl)ethanone?
The IUPAC name of 1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone (CID 3008486) is 1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone.
What is the SMILES notation for 1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone?
The canonical SMILES for 1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c2ncccc2c1C1CCCCC1.
What is the InChIKey of 1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone?
The InChIKey is HFCIHJQHZYQMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11(20)14-10-15(19(21)22)17-13(8-5-9-18-17)16(14)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7H2,1H3.
What are the key properties of 1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone?
1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone has a molecular weight of 298.34 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-8-nitroquinolin-6-yl)ethanone is sourced from PubChem (CID 3008486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).