2-(3-cyano-2-nitroanilino)-N-ethylacetamide

C11H12N4O3 — CID 104717679

IUPAC2-(3-cyano-2-nitroanilino)-N-ethylacetamide
SMILESCCNC(=O)CNc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-2-13-10(16)7-14-9-5-3-4-8(6-12)11(9)15(17)18/h3-5,14H,2,7H2,1H3,(H,13,16)
InChIKeyCXRDDFSRJYLIID-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.01
Rot. Bonds5

About 2-(3-cyano-2-nitroanilino)-N-ethylacetamide

2-(3-cyano-2-nitroanilino)-N-ethylacetamide (PubChem CID 104717679) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(3-cyano-2-nitroanilino)-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-cyano-2-nitroanilino)-N-ethylacetamide
PubChem CID104717679
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-(3-cyano-2-nitroanilino)-N-ethylacetamide
SMILESCCNC(=O)CNc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-2-13-10(16)7-14-9-5-3-4-8(6-12)11(9)15(17)18/h3-5,14H,2,7H2,1H3,(H,13,16)
InChIKeyCXRDDFSRJYLIID-UHFFFAOYSA-N
XLogP1.01
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-ethyl-2-(3-fluoro-2-nitroanilino)acetamide
CID 60788724
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 104718033
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
ethyl 3-(3-cyano-2-nitroanilino)propanoate
CID 113444888
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
2-nitro-3-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 104719942
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-nitroanilino)-N-ethylacetamide?
The IUPAC name of 2-(3-cyano-2-nitroanilino)-N-ethylacetamide (CID 104717679) is 2-(3-cyano-2-nitroanilino)-N-ethylacetamide.
What is the SMILES notation for 2-(3-cyano-2-nitroanilino)-N-ethylacetamide?
The canonical SMILES for 2-(3-cyano-2-nitroanilino)-N-ethylacetamide is CCNC(=O)CNc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-cyano-2-nitroanilino)-N-ethylacetamide?
The InChIKey is CXRDDFSRJYLIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-2-13-10(16)7-14-9-5-3-4-8(6-12)11(9)15(17)18/h3-5,14H,2,7H2,1H3,(H,13,16).
What are the key properties of 2-(3-cyano-2-nitroanilino)-N-ethylacetamide?
2-(3-cyano-2-nitroanilino)-N-ethylacetamide has a molecular weight of 248.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-nitroanilino)-N-ethylacetamide is sourced from PubChem (CID 104717679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).