1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate

C20H18N2O7 — CID 56506013

IUPAC1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H18N2O7/c1-28-19(24)15-6-2-3-7-16(15)20(25)29-12-18(23)21-10-4-5-13-11-14(22(26)27)8-9-17(13)21/h2-3,6-9,11H,4-5,10,12H2,1H3
InChIKeyBGPZBQJKEKDSKI-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.52
Rot. Bonds5

About 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate

1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate (PubChem CID 56506013) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
PubChem CID56506013
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H18N2O7/c1-28-19(24)15-6-2-3-7-16(15)20(25)29-12-18(23)21-10-4-5-13-11-14(22(26)27)8-9-17(13)21/h2-3,6-9,11H,4-5,10,12H2,1H3
InChIKeyBGPZBQJKEKDSKI-UHFFFAOYSA-N
XLogP2.52
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.52
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 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

[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] 2-[(2-phenylacetyl)amino]benzoate
CID 46644934
[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] 2-chloropyridine-3-carboxylate
CID 27310580
[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] 4-acetamidobenzoate
CID 27310684
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33356215
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989931
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 46644916
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640843
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 26968537

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate (CID 56506013) is 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate?
The InChIKey is BGPZBQJKEKDSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-28-19(24)15-6-2-3-7-16(15)20(25)29-12-18(23)21-10-4-5-13-11-14(22(26)27)8-9-17(13)21/h2-3,6-9,11H,4-5,10,12H2,1H3.
What are the key properties of 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate?
1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate has a molecular weight of 398.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 56506013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).