3,3-dimethyl-N-(2-nitrophenyl)butanamide

C12H16N2O3 — CID 2923174

IUPAC3,3-dimethyl-N-(2-nitrophenyl)butanamide
SMILESCC(C)(C)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-12(2,3)8-11(15)13-9-6-4-5-7-10(9)14(16)17/h4-7H,8H2,1-3H3,(H,13,15)
InChIKeyHFTACXAZIJCWNS-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.97
Rot. Bonds3

About 3,3-dimethyl-N-(2-nitrophenyl)butanamide

3,3-dimethyl-N-(2-nitrophenyl)butanamide (PubChem CID 2923174) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,3-dimethyl-N-(2-nitrophenyl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(2-nitrophenyl)butanamide
PubChem CID2923174
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3,3-dimethyl-N-(2-nitrophenyl)butanamide
SMILESCC(C)(C)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-12(2,3)8-11(15)13-9-6-4-5-7-10(9)14(16)17/h4-7H,8H2,1-3H3,(H,13,15)
InChIKeyHFTACXAZIJCWNS-UHFFFAOYSA-N
XLogP2.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-Nitroacetanilide
CID 7691
Acetamide, N-(2,4-dinitrophenyl)-
CID 69124
2'-Nitroacetanilide
CID 11090
N,N'-(o-phenylene)di(acetamide)
CID 74911
2-chloro-N-(2-nitrophenyl)acetamide
CID 222443
N-(4-nitrophenyl)cyclopropanecarboxamide
CID 2921832
N-(4-fluoro-2-nitrophenyl)-2,2-dimethylpropanamide
CID 2798283
Mls003115369
CID 319495
Acetamide, N-(4-methyl-2-nitrophenyl)-
CID 69162
4'-Fluoro-2'-nitroacetanilide
CID 136289
2-methyl-N-(4-nitrophenyl)propanamide
CID 225837
Acetamide, N-(4-butyl-2-nitrophenyl)-
CID 77228

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(2-nitrophenyl)butanamide?
The IUPAC name of 3,3-dimethyl-N-(2-nitrophenyl)butanamide (CID 2923174) is 3,3-dimethyl-N-(2-nitrophenyl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(2-nitrophenyl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-(2-nitrophenyl)butanamide is CC(C)(C)CC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-N-(2-nitrophenyl)butanamide?
The InChIKey is HFTACXAZIJCWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,3)8-11(15)13-9-6-4-5-7-10(9)14(16)17/h4-7H,8H2,1-3H3,(H,13,15).
What are the key properties of 3,3-dimethyl-N-(2-nitrophenyl)butanamide?
3,3-dimethyl-N-(2-nitrophenyl)butanamide has a molecular weight of 236.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(2-nitrophenyl)butanamide is sourced from PubChem (CID 2923174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).