[2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate

C13H13N3O5 — CID 4615121

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H13N3O5/c1-2-3-13(18)21-8-12(17)15-11-5-4-10(16(19)20)6-9(11)7-14/h4-6H,2-3,8H2,1H3,(H,15,17)
InChIKeyJALPXVBYXXJHME-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.75
Rot. Bonds6

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate (PubChem CID 4615121) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate
PubChem CID4615121
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H13N3O5/c1-2-3-13(18)21-8-12(17)15-11-5-4-10(16(19)20)6-9(11)7-14/h4-6H,2-3,8H2,1H3,(H,15,17)
InChIKeyJALPXVBYXXJHME-UHFFFAOYSA-N
XLogP1.75
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
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

Ethyl [(2-cyanophenyl)amino](oxo)acetate
CID 319444
[2-(2-Cyanoanilino)-2-oxoethyl] butanoate
CID 2508685
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 5049117
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 3317062
[2-(3-Cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717397
N-(2-methyl-4-nitrophenyl)oxolane-2-carboxamide
CID 2932234
Ethyl [(2-methyl-5-nitrophenyl)carbamoyl]formate
CID 2261647
Ethyl 4-[(2-methyl-4-nitrophenyl)amino]-4-oxobutanoate
CID 2904808
2-ethoxy-N-(2-methyl-4-nitrophenyl)acetamide
CID 2948027
[2-[4-Nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 4855643
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
Ethyl [(2-cyano-4-nitrophenyl)carbamoyl]formate
CID 366306

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate (CID 4615121) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate?
The InChIKey is JALPXVBYXXJHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-3-13(18)21-8-12(17)15-11-5-4-10(16(19)20)6-9(11)7-14/h4-6H,2-3,8H2,1H3,(H,15,17).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate has a molecular weight of 291.26 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] butanoate is sourced from PubChem (CID 4615121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).