1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone

C17H20N2O3 — CID 3008480

IUPAC1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C(C)C)ccc2c1C(C)C
InChIInChI=1S/C17H20N2O3/c1-9(2)14-7-6-12-16(10(3)4)13(11(5)20)8-15(19(21)22)17(12)18-14/h6-10H,1-5H3
InChIKeyPGTURVZNEVXRCB-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.59
Rot. Bonds4

About 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone

1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone (PubChem CID 3008480) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone
PubChem CID3008480
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C(C)C)ccc2c1C(C)C
InChIInChI=1S/C17H20N2O3/c1-9(2)14-7-6-12-16(10(3)4)13(11(5)20)8-15(19(21)22)17(12)18-14/h6-10H,1-5H3
InChIKeyPGTURVZNEVXRCB-UHFFFAOYSA-N
XLogP4.59
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.59
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'}

Analyze 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Dimethylnaphtho[2,3-f]quinoxaline-7,12-dione
CID 44251290
1-(3-Ethyl-2-methyl-quinolin-6-yl)-3-methyl-butan-1-one
CID 11184404
1-(2-Methyl-6-nitro-4-phenylquinolin-3-yl)ethanone
CID 766187
8-Nitroquinoline-2-carbaldehyde
CID 4737073
1-(5-Isopropyl-8-nitro-6-quinolyl)ethanone
CID 3008479
1-(2-Tert-butyl-8-nitro-6-quinolyl)ethanone
CID 3008481
1-(2,5-Ditert-butyl-8-nitro-6-quinolyl)ethanone
CID 3008482
1-[2-(1-Adamantyl)-8-nitro-6-quinolyl]ethanone
CID 3008483
1-(5-Cyclopentyl-8-nitro-6-quinolyl)ethanone
CID 3008484
1-(2,5-Dicyclopentyl-8-nitro-6-quinolyl)ethanone
CID 3008485
1-(5-Cyclohexyl-8-nitro-6-quinolyl)ethanone
CID 3008486
1-(2,5-Dicyclohexyl-8-nitro-6-quinolyl)ethanone
CID 3008487

Frequently Asked Questions

What is the IUPAC name of 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone?
The IUPAC name of 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone (CID 3008480) is 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone.
What is the SMILES notation for 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone?
The canonical SMILES for 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c2nc(C(C)C)ccc2c1C(C)C.
What is the InChIKey of 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone?
The InChIKey is PGTURVZNEVXRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-9(2)14-7-6-12-16(10(3)4)13(11(5)20)8-15(19(21)22)17(12)18-14/h6-10H,1-5H3.
What are the key properties of 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone?
1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone has a molecular weight of 300.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone is sourced from PubChem (CID 3008480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).