2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide

C13H16N4O3 — CID 47419478

IUPAC2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N4O3/c1-3-16(4-2)13(18)9-15-12-6-5-11(17(19)20)7-10(12)8-14/h5-7,15H,3-4,9H2,1-2H3
InChIKeyIOMHLCDTPONZDS-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.75
Rot. Bonds6

About 2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide

2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide (PubChem CID 47419478) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
PubChem CID47419478
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N4O3/c1-3-16(4-2)13(18)9-15-12-6-5-11(17(19)20)7-10(12)8-14/h5-7,15H,3-4,9H2,1-2H3
InChIKeyIOMHLCDTPONZDS-UHFFFAOYSA-N
XLogP1.75
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.75
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

2-[2-cyano-4-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 115693730
2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile
CID 115637263
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
2-(tert-butylamino)-N-(2-cyano-4-nitrophenyl)acetamide
CID 78907414
2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
CID 31658265
2-(2-cyano-4-nitroanilino)-N-(cyclopropylmethyl)acetamide
CID 133441782
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
2-[(2-ethyl-2-methylsulfanylbutyl)amino]-5-nitrobenzonitrile
CID 103704647
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide?
The IUPAC name of 2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide (CID 47419478) is 2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide.
What is the SMILES notation for 2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide?
The canonical SMILES for 2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide is CCN(CC)C(=O)CNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide?
The InChIKey is IOMHLCDTPONZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-16(4-2)13(18)9-15-12-6-5-11(17(19)20)7-10(12)8-14/h5-7,15H,3-4,9H2,1-2H3.
What are the key properties of 2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide?
2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide has a molecular weight of 276.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide is sourced from PubChem (CID 47419478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).