1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone

C15H16N2O3 — CID 3008481

IUPAC1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C(C)(C)C)ccc2c1
InChIInChI=1S/C15H16N2O3/c1-9(18)11-7-10-5-6-13(15(2,3)4)16-14(10)12(8-11)17(19)20/h5-8H,1-4H3
InChIKeyGNYDQBHFCCFTCL-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.64
Rot. Bonds2

About 1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone

1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone (PubChem CID 3008481) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone
PubChem CID3008481
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C(C)(C)C)ccc2c1
InChIInChI=1S/C15H16N2O3/c1-9(18)11-7-10-5-6-13(15(2,3)4)16-14(10)12(8-11)17(19)20/h5-8H,1-4H3
InChIKeyGNYDQBHFCCFTCL-UHFFFAOYSA-N
XLogP3.64
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.64
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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Related Compounds

1-(8-nitroquinolin-6-yl)ethanone
CID 166162234
sodium 4-acetyl-2-nitrophenolate
CID 158587086
2,6-ditert-butyl-3-nitropyridine
CID 177282858
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 43118916
methyl 2-tert-butylquinoline-6-carboxylate
CID 57458162
1-(3-amino-4-bromo-5-nitrophenyl)ethanone
CID 171017532
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
4-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde
CID 171014974

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone?
The IUPAC name of 1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone (CID 3008481) is 1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone?
The canonical SMILES for 1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c2nc(C(C)(C)C)ccc2c1.
What is the InChIKey of 1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone?
The InChIKey is GNYDQBHFCCFTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9(18)11-7-10-5-6-13(15(2,3)4)16-14(10)12(8-11)17(19)20/h5-8H,1-4H3.
What are the key properties of 1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone?
1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone has a molecular weight of 272.30 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone is sourced from PubChem (CID 3008481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).