[2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C22H18N2O5 — CID 1127133

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O5/c25-20(14-9-11-15(12-10-14)24(27)28)13-29-22(26)21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1,3,5,7,9-12H,2,4,6,8,13H2
InChIKeyHJZGXISBMSXGSC-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.06
Rot. Bonds5

About [2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 1127133) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID1127133
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O5/c25-20(14-9-11-15(12-10-14)24(27)28)13-29-22(26)21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1,3,5,7,9-12H,2,4,6,8,13H2
InChIKeyHJZGXISBMSXGSC-UHFFFAOYSA-N
XLogP4.06
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.06
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 [2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 1127133) is [2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is HJZGXISBMSXGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c25-20(14-9-11-15(12-10-14)24(27)28)13-29-22(26)21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1,3,5,7,9-12H,2,4,6,8,13H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 1127133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).