2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate

C18H15N3O6 — CID 30046757

IUPAC2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESN#Cc1ccc(OCCOC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N3O6/c19-11-13-4-6-16(7-5-13)26-8-9-27-17(22)12-20-18(23)14-2-1-3-15(10-14)21(24)25/h1-7,10H,8-9,12H2,(H,20,23)
InChIKeyILQKGBPVNUNAON-UHFFFAOYSA-N
MW369.33 g/mol
LogP1.82
Rot. Bonds8

About 2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate

2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 30046757) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID30046757
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESN#Cc1ccc(OCCOC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N3O6/c19-11-13-4-6-16(7-5-13)26-8-9-27-17(22)12-20-18(23)14-2-1-3-15(10-14)21(24)25/h1-7,10H,8-9,12H2,(H,20,23)
InChIKeyILQKGBPVNUNAON-UHFFFAOYSA-N
XLogP1.82
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55316659
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7605174
N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide
CID 55594586
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843444
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269573

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate (CID 30046757) is 2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate is N#Cc1ccc(OCCOC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is ILQKGBPVNUNAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c19-11-13-4-6-16(7-5-13)26-8-9-27-17(22)12-20-18(23)14-2-1-3-15(10-14)21(24)25/h1-7,10H,8-9,12H2,(H,20,23).
What are the key properties of 2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate?
2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 369.33 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 30046757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).