2-(3-cyano-4-nitroanilino)-2-methylpropanamide

C11H12N4O3 — CID 115500213

IUPAC2-(3-cyano-4-nitroanilino)-2-methylpropanamide
SMILESCC(C)(Nc1ccc([N+](=O)[O-])c(C#N)c1)C(N)=O
InChIInChI=1S/C11H12N4O3/c1-11(2,10(13)16)14-8-3-4-9(15(17)18)7(5-8)6-12/h3-5,14H,1-2H3,(H2,13,16)
InChIKeyPEBJCJCVYDVQMC-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.14
Rot. Bonds4

About 2-(3-cyano-4-nitroanilino)-2-methylpropanamide

2-(3-cyano-4-nitroanilino)-2-methylpropanamide (PubChem CID 115500213) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(3-cyano-4-nitroanilino)-2-methylpropanamide.

Molecular Properties

Compound Name2-(3-cyano-4-nitroanilino)-2-methylpropanamide
PubChem CID115500213
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-(3-cyano-4-nitroanilino)-2-methylpropanamide
SMILESCC(C)(Nc1ccc([N+](=O)[O-])c(C#N)c1)C(N)=O
InChIInChI=1S/C11H12N4O3/c1-11(2,10(13)16)14-8-3-4-9(15(17)18)7(5-8)6-12/h3-5,14H,1-2H3,(H2,13,16)
InChIKeyPEBJCJCVYDVQMC-UHFFFAOYSA-N
XLogP1.14
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.14
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'}

Analyze 2-(3-cyano-4-nitroanilino)-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-cyano-2-nitroanilino)-2-methylpropanamide
CID 104713533
5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
CID 115500353
2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 115500583
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 115500197
3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
CID 75523656
5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
CID 113414915

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-nitroanilino)-2-methylpropanamide?
The IUPAC name of 2-(3-cyano-4-nitroanilino)-2-methylpropanamide (CID 115500213) is 2-(3-cyano-4-nitroanilino)-2-methylpropanamide.
What is the SMILES notation for 2-(3-cyano-4-nitroanilino)-2-methylpropanamide?
The canonical SMILES for 2-(3-cyano-4-nitroanilino)-2-methylpropanamide is CC(C)(Nc1ccc([N+](=O)[O-])c(C#N)c1)C(N)=O.
What is the InChIKey of 2-(3-cyano-4-nitroanilino)-2-methylpropanamide?
The InChIKey is PEBJCJCVYDVQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-11(2,10(13)16)14-8-3-4-9(15(17)18)7(5-8)6-12/h3-5,14H,1-2H3,(H2,13,16).
What are the key properties of 2-(3-cyano-4-nitroanilino)-2-methylpropanamide?
2-(3-cyano-4-nitroanilino)-2-methylpropanamide has a molecular weight of 248.24 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-nitroanilino)-2-methylpropanamide is sourced from PubChem (CID 115500213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).