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

C18H14Cl2N2O5 — CID 27313149

IUPAC[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2N2O5/c19-14-5-1-4-13(17(14)20)18(24)27-10-16(23)21-8-2-3-11-9-12(22(25)26)6-7-15(11)21/h1,4-7,9H,2-3,8,10H2
InChIKeyAECXPAVFGOYRRI-UHFFFAOYSA-N
MW409.23 g/mol
LogP4.04
Rot. Bonds4

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

[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate (PubChem CID 27313149) has the molecular formula C18H14Cl2N2O5 and a molecular weight of 409.23 g/mol. Its IUPAC name is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate.

Molecular Properties

Compound Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
PubChem CID27313149
Molecular FormulaC18H14Cl2N2O5
Molecular Weight409.23 g/mol
Exact Mass408.03
IUPAC Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2N2O5/c19-14-5-1-4-13(17(14)20)18(24)27-10-16(23)21-8-2-3-11-9-12(22(25)26)6-7-15(11)21/h1,4-7,9H,2-3,8,10H2
InChIKeyAECXPAVFGOYRRI-UHFFFAOYSA-N
XLogP4.04
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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] 2-chloropyridine-3-carboxylate
CID 27310580
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] 4-nitrobenzoate
CID 27310246
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405655
[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] 2-[(2-phenylacetyl)amino]benzoate
CID 46644934
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33356215
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 27310684
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2433629
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 26970761
2-(2,5-dichlorophenoxy)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27324679
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 46644916

Frequently Asked Questions

What is the IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate?
The IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate (CID 27313149) is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate.
What is the SMILES notation for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate?
The canonical SMILES for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate is O=C(OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21)c1cccc(Cl)c1Cl.
What is the InChIKey of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate?
The InChIKey is AECXPAVFGOYRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5/c19-14-5-1-4-13(17(14)20)18(24)27-10-16(23)21-8-2-3-11-9-12(22(25)26)6-7-15(11)21/h1,4-7,9H,2-3,8,10H2.
What are the key properties of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate?
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate has a molecular weight of 409.23 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate is sourced from PubChem (CID 27313149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).