2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide

C13H15N3O3 — CID 114291180

IUPAC2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide
SMILESCCC(C)(C#N)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O3/c1-3-13(2,9-14)12(17)15-8-10-4-6-11(7-5-10)16(18)19/h4-7H,3,8H2,1-2H3,(H,15,17)
InChIKeyFFDHDOUQKGXCGQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.15
Rot. Bonds5

About 2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide

2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide (PubChem CID 114291180) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide.

Molecular Properties

Compound Name2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide
PubChem CID114291180
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide
SMILESCCC(C)(C#N)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O3/c1-3-13(2,9-14)12(17)15-8-10-4-6-11(7-5-10)16(18)19/h4-7H,3,8H2,1-2H3,(H,15,17)
InChIKeyFFDHDOUQKGXCGQ-UHFFFAOYSA-N
XLogP2.15
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyano-2-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 114290942
2-(tert-butylamino)-N-[(4-nitrophenyl)methyl]acetamide
CID 49489257
2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
CID 112605091
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
CID 87034642
2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 62517132
2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide
CID 114291021
2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide
CID 107471435
(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
CID 125486832
[(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate
CID 174870471

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide?
The IUPAC name of 2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide (CID 114291180) is 2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide.
What is the SMILES notation for 2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide?
The canonical SMILES for 2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide is CCC(C)(C#N)C(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide?
The InChIKey is FFDHDOUQKGXCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-13(2,9-14)12(17)15-8-10-4-6-11(7-5-10)16(18)19/h4-7H,3,8H2,1-2H3,(H,15,17).
What are the key properties of 2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide?
2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide has a molecular weight of 261.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide is sourced from PubChem (CID 114291180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).