2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid

C12H14N2O5 — CID 82821763

IUPAC2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
SMILESCc1cc(NC(=O)C(C)(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-7-6-8(4-5-9(7)14(18)19)13-10(15)12(2,3)11(16)17/h4-6H,1-3H3,(H,13,15)(H,16,17)
InChIKeyHLKISPCGULJOBN-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.95
Rot. Bonds4

About 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid

2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid (PubChem CID 82821763) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
PubChem CID82821763
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
SMILESCc1cc(NC(=O)C(C)(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-7-6-8(4-5-9(7)14(18)19)13-10(15)12(2,3)11(16)17/h4-6H,1-3H3,(H,13,15)(H,16,17)
InChIKeyHLKISPCGULJOBN-UHFFFAOYSA-N
XLogP1.95
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid 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

(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
CID 65266332
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
3-(3,5-dichlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526895
(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
1-tert-butyl-1-methyl-2-(3-methyl-4-nitrophenyl)hydrazine
CID 57325002
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286
2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride
CID 2759922
N,N'-bis(3,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967928
2-bromo-N-(3-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 114328999
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid (CID 82821763) is 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid is Cc1cc(NC(=O)C(C)(C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid?
The InChIKey is HLKISPCGULJOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-6-8(4-5-9(7)14(18)19)13-10(15)12(2,3)11(16)17/h4-6H,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid?
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid is sourced from PubChem (CID 82821763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).