[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate

C17H15Cl2N3O5 — CID 9203070

IUPAC[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1Cl)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15Cl2N3O5/c18-11-1-6-15(19)14(9-11)17(24)27-10-16(23)21-8-7-20-12-2-4-13(5-3-12)22(25)26/h1-6,9,20H,7-8,10H2,(H,21,23)
InChIKeyDFQKLONCYOOHAD-UHFFFAOYSA-N
MW412.23 g/mol
LogP3.29
Rot. Bonds8

About [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate

[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate (PubChem CID 9203070) has the molecular formula C17H15Cl2N3O5 and a molecular weight of 412.23 g/mol. Its IUPAC name is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
PubChem CID9203070
Molecular FormulaC17H15Cl2N3O5
Molecular Weight412.23 g/mol
Exact Mass411.04
IUPAC Name[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1Cl)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15Cl2N3O5/c18-11-1-6-15(19)14(9-11)17(24)27-10-16(23)21-8-7-20-12-2-4-13(5-3-12)22(25)26/h1-6,9,20H,7-8,10H2,(H,21,23)
InChIKeyDFQKLONCYOOHAD-UHFFFAOYSA-N
XLogP3.29
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308338
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013925
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203381
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 46790449
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722923
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate?
The IUPAC name of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate (CID 9203070) is [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate.
What is the SMILES notation for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate?
The canonical SMILES for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate is O=C(COC(=O)c1cc(Cl)ccc1Cl)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate?
The InChIKey is DFQKLONCYOOHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5/c18-11-1-6-15(19)14(9-11)17(24)27-10-16(23)21-8-7-20-12-2-4-13(5-3-12)22(25)26/h1-6,9,20H,7-8,10H2,(H,21,23).
What are the key properties of [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate?
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate has a molecular weight of 412.23 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate is sourced from PubChem (CID 9203070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).