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

C18H16N2O5 — CID 2714831

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c21-17(19-11-5-7-13-6-1-3-9-15(13)19)12-25-18(22)14-8-2-4-10-16(14)20(23)24/h1-4,6,8-10H,5,7,11-12H2
InChIKeyBTXYEJQOAXSQQV-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.73
Rot. Bonds4

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 2714831) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate
PubChem CID2714831
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c21-17(19-11-5-7-13-6-1-3-9-15(13)19)12-25-18(22)14-8-2-4-10-16(14)20(23)24/h1-4,6,8-10H,5,7,11-12H2
InChIKeyBTXYEJQOAXSQQV-UHFFFAOYSA-N
XLogP2.73
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate (CID 2714831) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate is O=C(OCC(=O)N1CCCc2ccccc21)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is BTXYEJQOAXSQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-17(19-11-5-7-13-6-1-3-9-15(13)19)12-25-18(22)14-8-2-4-10-16(14)20(23)24/h1-4,6,8-10H,5,7,11-12H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 340.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 2714831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).