[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C21H18N2O5 — CID 23904985

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C21H18N2O5/c1-3-17-13(2)20(16-9-4-5-10-18(16)22-17)21(25)28-12-19(24)14-7-6-8-15(11-14)23(26)27/h4-11H,3,12H2,1-2H3
InChIKeyBNNOGVCOGYAJLH-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.05
Rot. Bonds6

About [2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 23904985) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID23904985
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C21H18N2O5/c1-3-17-13(2)20(16-9-4-5-10-18(16)22-17)21(25)28-12-19(24)14-7-6-8-15(11-14)23(26)27/h4-11H,3,12H2,1-2H3
InChIKeyBNNOGVCOGYAJLH-UHFFFAOYSA-N
XLogP4.05
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
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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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 19057242
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 5072719
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1347036
[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 19132559
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 42985685
[2-(methylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2417862
[2-(dimethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2092337
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7875368
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2243963
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 32763806
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847157

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 23904985) is [2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is BNNOGVCOGYAJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-3-17-13(2)20(16-9-4-5-10-18(16)22-17)21(25)28-12-19(24)14-7-6-8-15(11-14)23(26)27/h4-11H,3,12H2,1-2H3.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 23904985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).