methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate

C12H14N2O6 — CID 19389141

IUPACmethyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-19-11(15)7-13(8-12(16)20-2)9-4-3-5-10(6-9)14(17)18/h3-6H,7-8H2,1-2H3
InChIKeyZXTQOSYBGZEQSA-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.75
Rot. Bonds6

About methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate

methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate (PubChem CID 19389141) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
PubChem CID19389141
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-19-11(15)7-13(8-12(16)20-2)9-4-3-5-10(6-9)14(17)18/h3-6H,7-8H2,1-2H3
InChIKeyZXTQOSYBGZEQSA-UHFFFAOYSA-N
XLogP0.75
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
CID 121223954
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 58908238
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649682
2-methoxy-N-methyl-N-(3-nitrophenyl)acetamide
CID 140995398
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
methyl 2-[ethyl-(4-nitro-2-pyridinyl)amino]acetate
CID 62005391
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate?
The IUPAC name of methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate (CID 19389141) is methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate?
The canonical SMILES for methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate is COC(=O)CN(CC(=O)OC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate?
The InChIKey is ZXTQOSYBGZEQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-19-11(15)7-13(8-12(16)20-2)9-4-3-5-10(6-9)14(17)18/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate?
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate has a molecular weight of 282.25 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate is sourced from PubChem (CID 19389141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).