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

C19H18N2O5 — CID 27315424

IUPAC[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C19H18N2O5/c1-13-4-2-5-15(10-13)19(23)26-12-18(22)20-9-3-6-14-11-16(21(24)25)7-8-17(14)20/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3
InChIKeyRGZPBRBYGHGIRG-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.04
Rot. Bonds4

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

[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate (PubChem CID 27315424) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate
PubChem CID27315424
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C19H18N2O5/c1-13-4-2-5-15(10-13)19(23)26-12-18(22)20-9-3-6-14-11-16(21(24)25)7-8-17(14)20/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3
InChIKeyRGZPBRBYGHGIRG-UHFFFAOYSA-N
XLogP3.04
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.04
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] 4-nitrobenzoate
CID 27310246
[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
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
ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608
[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-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 26970761
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 27310580
[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
[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] 4-(oxolan-2-ylmethoxy)benzoate
CID 24526528

Frequently Asked Questions

What is the IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate (CID 27315424) is [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate?
The InChIKey is RGZPBRBYGHGIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-13-4-2-5-15(10-13)19(23)26-12-18(22)20-9-3-6-14-11-16(21(24)25)7-8-17(14)20/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3.
What are the key properties of [2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate?
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-methylbenzoate has a molecular weight of 354.36 g/mol, XLogP of 3.04, 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] 3-methylbenzoate is sourced from PubChem (CID 27315424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).