methyl 2-(5-methyl-2-nitroanilino)acetate

C10H12N2O4 — CID 58926520

IUPACmethyl 2-(5-methyl-2-nitroanilino)acetate
SMILESCOC(=O)CNc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-7-3-4-9(12(14)15)8(5-7)11-6-10(13)16-2/h3-5,11H,6H2,1-2H3
InChIKeyKOKFTFFRNYDBJU-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.49
Rot. Bonds4

About methyl 2-(5-methyl-2-nitroanilino)acetate

methyl 2-(5-methyl-2-nitroanilino)acetate (PubChem CID 58926520) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is methyl 2-(5-methyl-2-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(5-methyl-2-nitroanilino)acetate
PubChem CID58926520
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namemethyl 2-(5-methyl-2-nitroanilino)acetate
SMILESCOC(=O)CNc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-7-3-4-9(12(14)15)8(5-7)11-6-10(13)16-2/h3-5,11H,6H2,1-2H3
InChIKeyKOKFTFFRNYDBJU-UHFFFAOYSA-N
XLogP1.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.49
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

N-(2-methoxypropyl)-5-methyl-2-nitroaniline
CID 102698941
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
CID 89060793
CID 89060793
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 112557598
(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid
CID 10491077
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-methyl-2-nitroanilino)acetate?
The IUPAC name of methyl 2-(5-methyl-2-nitroanilino)acetate (CID 58926520) is methyl 2-(5-methyl-2-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(5-methyl-2-nitroanilino)acetate?
The canonical SMILES for methyl 2-(5-methyl-2-nitroanilino)acetate is COC(=O)CNc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(5-methyl-2-nitroanilino)acetate?
The InChIKey is KOKFTFFRNYDBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-7-3-4-9(12(14)15)8(5-7)11-6-10(13)16-2/h3-5,11H,6H2,1-2H3.
What are the key properties of methyl 2-(5-methyl-2-nitroanilino)acetate?
methyl 2-(5-methyl-2-nitroanilino)acetate has a molecular weight of 224.22 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-methyl-2-nitroanilino)acetate is sourced from PubChem (CID 58926520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).