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

C19H24N2O3 — CID 3008482

IUPAC1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C(C)(C)C)ccc2c1C(C)(C)C
InChIInChI=1S/C19H24N2O3/c1-11(22)13-10-14(21(23)24)17-12(16(13)19(5,6)7)8-9-15(20-17)18(2,3)4/h8-10H,1-7H3
InChIKeyXKEGETACXINNEH-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.94
Rot. Bonds2

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

1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone (PubChem CID 3008482) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone
PubChem CID3008482
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c2nc(C(C)(C)C)ccc2c1C(C)(C)C
InChIInChI=1S/C19H24N2O3/c1-11(22)13-10-14(21(23)24)17-12(16(13)19(5,6)7)8-9-15(20-17)18(2,3)4/h8-10H,1-7H3
InChIKeyXKEGETACXINNEH-UHFFFAOYSA-N
XLogP4.94
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.94
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-(2,5-ditert-butyl-8-nitroquinolin-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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone?
The IUPAC name of 1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone (CID 3008482) is 1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone.
What is the SMILES notation for 1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone?
The canonical SMILES for 1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c2nc(C(C)(C)C)ccc2c1C(C)(C)C.
What is the InChIKey of 1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone?
The InChIKey is XKEGETACXINNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-11(22)13-10-14(21(23)24)17-12(16(13)19(5,6)7)8-9-15(20-17)18(2,3)4/h8-10H,1-7H3.
What are the key properties of 1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone?
1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone has a molecular weight of 328.41 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone is sourced from PubChem (CID 3008482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).