ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate

C12H16N2O5 — CID 62006592

IUPACethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
SMILESCCOC(=O)CN(C)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-4-19-12(15)8-13(2)10-6-5-9(18-3)7-11(10)14(16)17/h5-7H,4,8H2,1-3H3
InChIKeyZRDWYBKPZJVARS-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.60
Rot. Bonds6

About ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate

ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate (PubChem CID 62006592) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
PubChem CID62006592
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nameethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
SMILESCCOC(=O)CN(C)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-4-19-12(15)8-13(2)10-6-5-9(18-3)7-11(10)14(16)17/h5-7H,4,8H2,1-3H3
InChIKeyZRDWYBKPZJVARS-UHFFFAOYSA-N
XLogP1.60
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

ethyl 2-(N-cyclopropyl-4-methoxy-2-nitroanilino)acetate
CID 62004608
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
CID 54900187
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
CID 104714079
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate?
The IUPAC name of ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate (CID 62006592) is ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate is CCOC(=O)CN(C)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate?
The InChIKey is ZRDWYBKPZJVARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-4-19-12(15)8-13(2)10-6-5-9(18-3)7-11(10)14(16)17/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate?
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate has a molecular weight of 268.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate is sourced from PubChem (CID 62006592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).