[3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate

C20H16N2O5 — CID 91720999

IUPAC[3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate
SMILESCC(=O)C(C)c1ncc2ccccc2c1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O5/c1-12(13(2)23)18-19(17-6-4-3-5-15(17)11-21-18)27-20(24)14-7-9-16(10-8-14)22(25)26/h3-12H,1-2H3
InChIKeyLJJFGNIQAYNVME-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.05
Rot. Bonds5

About [3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate

[3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate (PubChem CID 91720999) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is [3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate
PubChem CID91720999
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name[3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate
SMILESCC(=O)C(C)c1ncc2ccccc2c1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O5/c1-12(13(2)23)18-19(17-6-4-3-5-15(17)11-21-18)27-20(24)14-7-9-16(10-8-14)22(25)26/h3-12H,1-2H3
InChIKeyLJJFGNIQAYNVME-UHFFFAOYSA-N
XLogP4.05
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate?
The IUPAC name of [3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate (CID 91720999) is [3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate.
What is the SMILES notation for [3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate?
The canonical SMILES for [3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate is CC(=O)C(C)c1ncc2ccccc2c1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate?
The InChIKey is LJJFGNIQAYNVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-12(13(2)23)18-19(17-6-4-3-5-15(17)11-21-18)27-20(24)14-7-9-16(10-8-14)22(25)26/h3-12H,1-2H3.
What are the key properties of [3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate?
[3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate has a molecular weight of 364.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-oxobutan-2-yl)isoquinolin-4-yl] 4-nitrobenzoate is sourced from PubChem (CID 91720999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).