N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide

C13H16N2O4 — CID 64991410

IUPACN-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
SMILESCC(C)(C)C(=O)CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-13(2,3)11(16)8-14-12(17)9-6-4-5-7-10(9)15(18)19/h4-7H,8H2,1-3H3,(H,14,17)
InChIKeyHXZOHUJUAKZVJI-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.94
Rot. Bonds4

About N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide

N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide (PubChem CID 64991410) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
PubChem CID64991410
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
SMILESCC(C)(C)C(=O)CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-13(2,3)11(16)8-14-12(17)9-6-4-5-7-10(9)15(18)19/h4-7H,8H2,1-3H3,(H,14,17)
InChIKeyHXZOHUJUAKZVJI-UHFFFAOYSA-N
XLogP1.94
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.94
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'}

Analyze N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide 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

phosphanyl 2-[(2-nitrobenzoyl)amino]acetate
CID 59519000
2-chloro-N-(3,3-dimethyl-2-oxobutyl)benzamide
CID 64991561
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
CID 90523368
3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 66003127
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
CID 64557384
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
CID 106253832
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
CID 107845705

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide?
The IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide (CID 64991410) is N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide.
What is the SMILES notation for N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide?
The canonical SMILES for N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide is CC(C)(C)C(=O)CNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide?
The InChIKey is HXZOHUJUAKZVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(2,3)11(16)8-14-12(17)9-6-4-5-7-10(9)15(18)19/h4-7H,8H2,1-3H3,(H,14,17).
What are the key properties of N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide?
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide has a molecular weight of 264.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide is sourced from PubChem (CID 64991410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).