ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate

C14H15N3O5 — CID 124926429

IUPACethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
SMILESCCOC(=O)CN(CCC#N)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O5/c1-2-22-13(18)10-16(9-3-8-15)14(19)11-4-6-12(7-5-11)17(20)21/h4-7H,2-3,9-10H2,1H3
InChIKeyIPFQBAJJAABEGL-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.51
Rot. Bonds7

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

ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate (PubChem CID 124926429) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
PubChem CID124926429
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Nameethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
SMILESCCOC(=O)CN(CCC#N)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O5/c1-2-22-13(18)10-16(9-3-8-15)14(19)11-4-6-12(7-5-11)17(20)21/h4-7H,2-3,9-10H2,1H3
InChIKeyIPFQBAJJAABEGL-UHFFFAOYSA-N
XLogP1.51
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.51
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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Related Compounds

4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 78799293
ethyl 2-[ethyl-(4-ethylbenzoyl)amino]acetate
CID 54900748
N-(2-cyanoacetyl)-4-nitrobenzohydrazide
CID 19902495
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55316659
N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate
CID 18531946
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate?
The IUPAC name of ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate (CID 124926429) is ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate is CCOC(=O)CN(CCC#N)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate?
The InChIKey is IPFQBAJJAABEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-2-22-13(18)10-16(9-3-8-15)14(19)11-4-6-12(7-5-11)17(20)21/h4-7H,2-3,9-10H2,1H3.
What are the key properties of ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate?
ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate has a molecular weight of 305.29 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 124926429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).