3,3-dimethyl-4-nitro-N-phenylbutanamide

C12H16N2O3 — CID 54404387

IUPAC3,3-dimethyl-4-nitro-N-phenylbutanamide
SMILESCC(C)(CC(=O)Nc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-12(2,9-14(16)17)8-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,15)
InChIKeyVPQGBFBQXUMQFN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.32
Rot. Bonds5

About 3,3-dimethyl-4-nitro-N-phenylbutanamide

3,3-dimethyl-4-nitro-N-phenylbutanamide (PubChem CID 54404387) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,3-dimethyl-4-nitro-N-phenylbutanamide.

Molecular Properties

Compound Name3,3-dimethyl-4-nitro-N-phenylbutanamide
PubChem CID54404387
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3,3-dimethyl-4-nitro-N-phenylbutanamide
SMILESCC(C)(CC(=O)Nc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-12(2,9-14(16)17)8-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,15)
InChIKeyVPQGBFBQXUMQFN-UHFFFAOYSA-N
XLogP2.32
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.32
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

3,3-difluoro-N-phenylbutanamide
CID 131059355
4-anilino-2,2-dihydroxy-4-oxobutanoic acid
CID 141316230
3-hydroxy-3,5-dimethyl-N-phenylhex-5-enamide
CID 15681099
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
ethyl acetate;2-nitro-N-phenylacetamide
CID 22005956
4-hydroxy-4-methyl-N-phenylpentanamide
CID 564630
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
6-amino-4,4-dimethyl-N-phenylhexanamide
CID 65292724
3-oxo-N-phenylbutanamide
CID 161275903
2,2,3-trideuterio-N-phenylpropanamide
CID 71772190
2-(2,2-dimethylbutylamino)-N-phenylacetamide
CID 113242973
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-nitro-N-phenylbutanamide?
The IUPAC name of 3,3-dimethyl-4-nitro-N-phenylbutanamide (CID 54404387) is 3,3-dimethyl-4-nitro-N-phenylbutanamide.
What is the SMILES notation for 3,3-dimethyl-4-nitro-N-phenylbutanamide?
The canonical SMILES for 3,3-dimethyl-4-nitro-N-phenylbutanamide is CC(C)(CC(=O)Nc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-4-nitro-N-phenylbutanamide?
The InChIKey is VPQGBFBQXUMQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,9-14(16)17)8-11(15)13-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,15).
What are the key properties of 3,3-dimethyl-4-nitro-N-phenylbutanamide?
3,3-dimethyl-4-nitro-N-phenylbutanamide has a molecular weight of 236.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-nitro-N-phenylbutanamide is sourced from PubChem (CID 54404387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).