methyl 3-(2-methyl-3-nitroanilino)propanoate

C11H14N2O4 — CID 63076226

IUPACmethyl 3-(2-methyl-3-nitroanilino)propanoate
SMILESCOC(=O)CCNc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H14N2O4/c1-8-9(12-7-6-11(14)17-2)4-3-5-10(8)13(15)16/h3-5,12H,6-7H2,1-2H3
InChIKeyAMDGYPLXOUDFNH-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.88
Rot. Bonds5

About methyl 3-(2-methyl-3-nitroanilino)propanoate

methyl 3-(2-methyl-3-nitroanilino)propanoate (PubChem CID 63076226) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 3-(2-methyl-3-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-3-nitroanilino)propanoate
PubChem CID63076226
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl 3-(2-methyl-3-nitroanilino)propanoate
SMILESCOC(=O)CCNc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H14N2O4/c1-8-9(12-7-6-11(14)17-2)4-3-5-10(8)13(15)16/h3-5,12H,6-7H2,1-2H3
InChIKeyAMDGYPLXOUDFNH-UHFFFAOYSA-N
XLogP1.88
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.88
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,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide
CID 63076224
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol
CID 106306790
2-methyl-3-nitro-N-octylaniline
CID 43719582
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
N'-(2-methoxyethyl)-N'-methyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 63076409
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate
CID 16797635
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-3-nitroanilino)propanoate?
The IUPAC name of methyl 3-(2-methyl-3-nitroanilino)propanoate (CID 63076226) is methyl 3-(2-methyl-3-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(2-methyl-3-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(2-methyl-3-nitroanilino)propanoate is COC(=O)CCNc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 3-(2-methyl-3-nitroanilino)propanoate?
The InChIKey is AMDGYPLXOUDFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8-9(12-7-6-11(14)17-2)4-3-5-10(8)13(15)16/h3-5,12H,6-7H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-3-nitroanilino)propanoate?
methyl 3-(2-methyl-3-nitroanilino)propanoate has a molecular weight of 238.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-3-nitroanilino)propanoate is sourced from PubChem (CID 63076226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).