ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C19H20N2O5 — CID 2845068

IUPACethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c1-3-26-19(23)16-11(2)20-14-5-4-6-15(22)18(14)17(16)12-7-9-13(10-8-12)21(24)25/h7-10,17,20H,3-6H2,1-2H3
InChIKeyYZFVYGFZIGZWMB-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.13
Rot. Bonds4

About ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2845068) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2845068
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Nameethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c1-3-26-19(23)16-11(2)20-14-5-4-6-15(22)18(14)17(16)12-7-9-13(10-8-12)21(24)25/h7-10,17,20H,3-6H2,1-2H3
InChIKeyYZFVYGFZIGZWMB-UHFFFAOYSA-N
XLogP3.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2845068) is ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YZFVYGFZIGZWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-26-19(23)16-11(2)20-14-5-4-6-15(22)18(14)17(16)12-7-9-13(10-8-12)21(24)25/h7-10,17,20H,3-6H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2845068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).