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

C19H17N3O7 — CID 33356215

IUPAC[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17N3O7/c1-12-4-2-6-16(22(27)28)18(12)19(24)29-11-17(23)20-9-3-5-13-10-14(21(25)26)7-8-15(13)20/h2,4,6-8,10H,3,5,9,11H2,1H3
InChIKeyGEKYYPCJQKGXAZ-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.95
Rot. Bonds5

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

[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate (PubChem CID 33356215) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
PubChem CID33356215
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17N3O7/c1-12-4-2-6-16(22(27)28)18(12)19(24)29-11-17(23)20-9-3-5-13-10-14(21(25)26)7-8-15(13)20/h2,4,6-8,10H,3,5,9,11H2,1H3
InChIKeyGEKYYPCJQKGXAZ-UHFFFAOYSA-N
XLogP2.95
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.95
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'}

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Related Compounds

[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-(2,6-dimethylphenoxy)acetate
CID 46644916
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
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-acetamidobenzoate
CID 27310684
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 27310580
ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608
[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] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27939954
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 26970761
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 27206668

Frequently Asked Questions

What is the IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate (CID 33356215) is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The InChIKey is GEKYYPCJQKGXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7/c1-12-4-2-6-16(22(27)28)18(12)19(24)29-11-17(23)20-9-3-5-13-10-14(21(25)26)7-8-15(13)20/h2,4,6-8,10H,3,5,9,11H2,1H3.
What are the key properties of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-methyl-6-nitrobenzoate has a molecular weight of 399.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-6-nitrobenzoate is sourced from PubChem (CID 33356215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).