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

C18H17N3O5 — CID 3934235

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5/c19-15-6-5-13(9-16(15)21(24)25)18(23)26-11-17(22)20-8-7-12-3-1-2-4-14(12)10-20/h1-6,9H,7-8,10-11,19H2
InChIKeyBKJIQCXMTXJIKC-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.92
Rot. Bonds4

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

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 3934235) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID3934235
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O5/c19-15-6-5-13(9-16(15)21(24)25)18(23)26-11-17(22)20-8-7-12-3-1-2-4-14(12)10-20/h1-6,9H,7-8,10-11,19H2
InChIKeyBKJIQCXMTXJIKC-UHFFFAOYSA-N
XLogP1.92
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 3934235) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is BKJIQCXMTXJIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c19-15-6-5-13(9-16(15)21(24)25)18(23)26-11-17(22)20-8-7-12-3-1-2-4-14(12)10-20/h1-6,9H,7-8,10-11,19H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 355.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 3934235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).