ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate

C18H20N2O6 — CID 167448645

IUPACethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)c(C)nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C18H20N2O6/c1-4-25-15(21)10-9-12-16(18(22)26-5-2)11(3)19-13-7-6-8-14(17(12)13)20(23)24/h6-8H,4-5,9-10H2,1-3H3
InChIKeyLAFOSMREEKQJRS-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.12
Rot. Bonds7

About ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate

ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate (PubChem CID 167448645) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate
PubChem CID167448645
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Nameethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)c(C)nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C18H20N2O6/c1-4-25-15(21)10-9-12-16(18(22)26-5-2)11(3)19-13-7-6-8-14(17(12)13)20(23)24/h6-8H,4-5,9-10H2,1-3H3
InChIKeyLAFOSMREEKQJRS-UHFFFAOYSA-N
XLogP3.12
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate 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

ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
CID 167448688
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-7-nitroquinoline-3-carboxylate
CID 167448709
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
ethyl 4-amino-2,5-dimethylquinoline-3-carboxylate
CID 66746516
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
ethyl 4-amino-5-chloro-2-methylquinoline-3-carboxylate
CID 11780400
ethyl 3-(2-nitro-1H-indol-3-yl)propanoate
CID 140973009
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
ethyl 3-(7-nitroindol-1-yl)propanoate
CID 114935544
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate (CID 167448645) is ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate is CCOC(=O)CCc1c(C(=O)OCC)c(C)nc2cccc([N+](=O)[O-])c12.
What is the InChIKey of ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate?
The InChIKey is LAFOSMREEKQJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-4-25-15(21)10-9-12-16(18(22)26-5-2)11(3)19-13-7-6-8-14(17(12)13)20(23)24/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate?
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-5-nitroquinoline-3-carboxylate is sourced from PubChem (CID 167448645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).