3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid

C10H10N2O5 — CID 112557865

IUPAC3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CC(=O)O)c1
InChIInChI=1S/C10H10N2O5/c1-6-2-3-8(12(16)17)7(4-6)11-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,11,13)(H,14,15)
InChIKeyRVDBVVYQJWGKPT-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.32
Rot. Bonds4

About 3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid

3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid (PubChem CID 112557865) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
PubChem CID112557865
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CC(=O)O)c1
InChIInChI=1S/C10H10N2O5/c1-6-2-3-8(12(16)17)7(4-6)11-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,11,13)(H,14,15)
InChIKeyRVDBVVYQJWGKPT-UHFFFAOYSA-N
XLogP1.32
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.32
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'}

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Related Compounds

2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
4-amino-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 112557775
6-amino-4-methyl-N-(5-methyl-2-nitrophenyl)hexanamide
CID 115912617
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
CID 82758877
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
4-iodo-N-(5-methyl-2-nitrophenyl)benzamide
CID 115912666
1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565
N-(5-methyl-2-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 112557762
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid (CID 112557865) is 3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid is Cc1ccc([N+](=O)[O-])c(NC(=O)CC(=O)O)c1.
What is the InChIKey of 3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid?
The InChIKey is RVDBVVYQJWGKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-6-2-3-8(12(16)17)7(4-6)11-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid?
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid has a molecular weight of 238.20 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid is sourced from PubChem (CID 112557865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).