2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide

C11H12N4O3 — CID 113444929

IUPAC2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-14(2)10(16)7-13-9-5-3-4-8(6-12)11(9)15(17)18/h3-5,13H,7H2,1-2H3
InChIKeyGVUYQWAUAJFIHD-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.97
Rot. Bonds4

About 2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide

2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide (PubChem CID 113444929) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
PubChem CID113444929
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-14(2)10(16)7-13-9-5-3-4-8(6-12)11(9)15(17)18/h3-5,13H,7H2,1-2H3
InChIKeyGVUYQWAUAJFIHD-UHFFFAOYSA-N
XLogP0.97
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
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,N-dimethyl-2-[3-(methylamino)-2-nitroanilino]acetamide
CID 80783693
2-(3-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 60789586
2-(3-cyano-2-nitroanilino)-N-ethylacetamide
CID 104717679
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
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
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
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,N-dimethylacetamide?
The IUPAC name of 2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide (CID 113444929) is 2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide is CN(C)C(=O)CNc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide?
The InChIKey is GVUYQWAUAJFIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-14(2)10(16)7-13-9-5-3-4-8(6-12)11(9)15(17)18/h3-5,13H,7H2,1-2H3.
What are the key properties of 2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide?
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide has a molecular weight of 248.24 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 113444929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).