[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate

C20H19N3O6 — CID 27310684

IUPAC[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H19N3O6/c1-13(24)21-16-6-4-14(5-7-16)20(26)29-12-19(25)22-10-2-3-15-11-17(23(27)28)8-9-18(15)22/h4-9,11H,2-3,10,12H2,1H3,(H,21,24)
InChIKeyZNMPMEDCJYGMEM-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.69
Rot. Bonds5

About [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate

[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 27310684) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
PubChem CID27310684
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H19N3O6/c1-13(24)21-16-6-4-14(5-7-16)20(26)29-12-19(25)22-10-2-3-15-11-17(23(27)28)8-9-18(15)22/h4-9,11H,2-3,10,12H2,1H3,(H,21,24)
InChIKeyZNMPMEDCJYGMEM-UHFFFAOYSA-N
XLogP2.69
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.69
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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Related Compounds

[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate
CID 27315424
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 26970761
ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608
1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506013
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 27313149
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 24526528
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33356215
N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27355024
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 46644934
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-acetamidobenzoate
CID 4885358
methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate
CID 27311133

Frequently Asked Questions

What is the IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate (CID 27310684) is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is ZNMPMEDCJYGMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-13(24)21-16-6-4-14(5-7-16)20(26)29-12-19(25)22-10-2-3-15-11-17(23(27)28)8-9-18(15)22/h4-9,11H,2-3,10,12H2,1H3,(H,21,24).
What are the key properties of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate?
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 397.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 27310684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).