2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid

C14H20N2O4 — CID 65266182

IUPAC2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid
SMILESCc1ccc(NC(C)(C)C(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-9-6-7-10(8-11(9)16(19)20)15-14(4,5)13(2,3)12(17)18/h6-8,15H,1-5H3,(H,17,18)
InChIKeyXMWQVGDNMYOXGO-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.20
Rot. Bonds5

About 2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid

2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid (PubChem CID 65266182) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid
PubChem CID65266182
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid
SMILESCc1ccc(NC(C)(C)C(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-9-6-7-10(8-11(9)16(19)20)15-14(4,5)13(2,3)12(17)18/h6-8,15H,1-5H3,(H,17,18)
InChIKeyXMWQVGDNMYOXGO-UHFFFAOYSA-N
XLogP3.20
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
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

2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
CID 65266332
2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 55131899
2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 64668874
2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
CID 62822499
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
CID 106190056
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710
1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid
CID 62911078
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
CID 63540997

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid (CID 65266182) is 2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid is Cc1ccc(NC(C)(C)C(C)(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid?
The InChIKey is XMWQVGDNMYOXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-6-7-10(8-11(9)16(19)20)15-14(4,5)13(2,3)12(17)18/h6-8,15H,1-5H3,(H,17,18).
What are the key properties of 2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid?
2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid is sourced from PubChem (CID 65266182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).