3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid

C13H16N2O5 — CID 122064668

IUPAC3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
SMILESCC(=O)c1ccc([N+](=O)[O-])cc1N(C)CC(C)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-8(13(17)18)7-14(3)12-6-10(15(19)20)4-5-11(12)9(2)16/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyPUJSMLCCNJIKEI-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.95
Rot. Bonds6

About 3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid

3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid (PubChem CID 122064668) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
PubChem CID122064668
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
SMILESCC(=O)c1ccc([N+](=O)[O-])cc1N(C)CC(C)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-8(13(17)18)7-14(3)12-6-10(15(19)20)4-5-11(12)9(2)16/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyPUJSMLCCNJIKEI-UHFFFAOYSA-N
XLogP1.95
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227998
2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064635
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62827918
methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
CID 66092888
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate
CID 63735155
2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone
CID 62871392
2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid
CID 114995663

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid (CID 122064668) is 3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid is CC(=O)c1ccc([N+](=O)[O-])cc1N(C)CC(C)C(=O)O.
What is the InChIKey of 3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid?
The InChIKey is PUJSMLCCNJIKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(13(17)18)7-14(3)12-6-10(15(19)20)4-5-11(12)9(2)16/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid?
3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 122064668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).