[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate

C22H18N4O7 — CID 35772061

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O7/c27-21(24-19-8-4-5-9-20(19)26(31)32)14-33-22(28)17-12-16(25(29)30)10-11-18(17)23-13-15-6-2-1-3-7-15/h1-12,23H,13-14H2,(H,24,27)
InChIKeyRZWFKTILRWDJLR-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.91
Rot. Bonds9

About [2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate

[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate (PubChem CID 35772061) has the molecular formula C22H18N4O7 and a molecular weight of 450.41 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
PubChem CID35772061
Molecular FormulaC22H18N4O7
Molecular Weight450.41 g/mol
Exact Mass450.12
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O7/c27-21(24-19-8-4-5-9-20(19)26(31)32)14-33-22(28)17-12-16(25(29)30)10-11-18(17)23-13-15-6-2-1-3-7-15/h1-12,23H,13-14H2,(H,24,27)
InChIKeyRZWFKTILRWDJLR-UHFFFAOYSA-N
XLogP3.91
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4847825
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 16796855
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate (CID 35772061) is [2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is RZWFKTILRWDJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O7/c27-21(24-19-8-4-5-9-20(19)26(31)32)14-33-22(28)17-12-16(25(29)30)10-11-18(17)23-13-15-6-2-1-3-7-15/h1-12,23H,13-14H2,(H,24,27).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 450.41 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 35772061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).