2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide

C13H15N3O3 — CID 114291021

IUPAC2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide
SMILESCCC(C)(C#N)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-4-13(3,8-14)12(17)15-10-6-5-9(2)11(7-10)16(18)19/h5-7H,4H2,1-3H3,(H,15,17)
InChIKeyRQEISNLNZBFRGK-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.78
Rot. Bonds4

About 2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide

2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide (PubChem CID 114291021) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide
PubChem CID114291021
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide
SMILESCCC(C)(C#N)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c1-4-13(3,8-14)12(17)15-10-6-5-9(2)11(7-10)16(18)19/h5-7H,4H2,1-3H3,(H,15,17)
InChIKeyRQEISNLNZBFRGK-UHFFFAOYSA-N
XLogP2.78
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.78
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-N-(3,4-dicyanophenyl)-2-methylbutanamide
CID 107790753
2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide
CID 114291571
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
N-(4-fluoro-3-nitrophenyl)-2,2-dimethylbutanamide
CID 1147566
2-cyano-2-methyl-N-pyridin-4-ylbutanamide
CID 114291006
2-(4-chlorophenyl)-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 60528308
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 68955030
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
2-cyano-N-(3,5-dichlorophenyl)-2-methylbutanamide
CID 13475373
2-cyano-N-(2,6-difluoro-3-methylphenyl)-2-methylbutanamide
CID 82818028
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide
CID 2072091

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide?
The IUPAC name of 2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide (CID 114291021) is 2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide.
What is the SMILES notation for 2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide?
The canonical SMILES for 2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide is CCC(C)(C#N)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide?
The InChIKey is RQEISNLNZBFRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-13(3,8-14)12(17)15-10-6-5-9(2)11(7-10)16(18)19/h5-7H,4H2,1-3H3,(H,15,17).
What are the key properties of 2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide?
2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide has a molecular weight of 261.28 g/mol, XLogP of 2.78, 4 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-methyl-3-nitrophenyl)butanamide is sourced from PubChem (CID 114291021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).