2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate

C25H20N4O11 — CID 71331099

IUPAC2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
SMILESO=C(OCCN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H20N4O11/c30-23(17-1-7-20(8-2-17)27(33)34)26(13-15-39-24(31)18-3-9-21(10-4-18)28(35)36)14-16-40-25(32)19-5-11-22(12-6-19)29(37)38/h1-12H,13-16H2
InChIKeyNULAHPNZMZSBOG-UHFFFAOYSA-N
MW552.45 g/mol
LogP3.57
Rot. Bonds12

About 2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate

2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate (PubChem CID 71331099) has the molecular formula C25H20N4O11 and a molecular weight of 552.45 g/mol. Its IUPAC name is 2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
PubChem CID71331099
Molecular FormulaC25H20N4O11
Molecular Weight552.45 g/mol
Exact Mass552.11
IUPAC Name2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
SMILESO=C(OCCN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H20N4O11/c30-23(17-1-7-20(8-2-17)27(33)34)26(13-15-39-24(31)18-3-9-21(10-4-18)28(35)36)14-16-40-25(32)19-5-11-22(12-6-19)29(37)38/h1-12H,13-16H2
InChIKeyNULAHPNZMZSBOG-UHFFFAOYSA-N
XLogP3.57
TPSA202.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
2-cyanoethyl 4-nitrobenzoate
CID 71397538
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
4-iodobutyl 4-nitrobenzoate
CID 11416781
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
2-butoxyethyl 4-nitrobenzoate
CID 3018330
acetyloxymethyl 4-nitrobenzoate
CID 141015778
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548
2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
CID 107433891

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate (CID 71331099) is 2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate is O=C(OCCN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate?
The InChIKey is NULAHPNZMZSBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O11/c30-23(17-1-7-20(8-2-17)27(33)34)26(13-15-39-24(31)18-3-9-21(10-4-18)28(35)36)14-16-40-25(32)19-5-11-22(12-6-19)29(37)38/h1-12H,13-16H2.
What are the key properties of 2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate?
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate has a molecular weight of 552.45 g/mol, XLogP of 3.57, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate is sourced from PubChem (CID 71331099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).