2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid

C12H14N2O6 — CID 122052210

IUPAC2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
SMILESCOC(=O)Cc1ccc(N(C)CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-13(7-11(15)16)9-4-3-8(6-12(17)20-2)5-10(9)14(18)19/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyONXMQXLOJRHJJL-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.83
Rot. Bonds6

About 2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid

2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid (PubChem CID 122052210) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
PubChem CID122052210
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
SMILESCOC(=O)Cc1ccc(N(C)CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-13(7-11(15)16)9-4-3-8(6-12(17)20-2)5-10(9)14(18)19/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyONXMQXLOJRHJJL-UHFFFAOYSA-N
XLogP0.83
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
methyl 2-(3-methanethioyl-4-nitrophenyl)acetate
CID 147077891
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid?
The IUPAC name of 2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid (CID 122052210) is 2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid is COC(=O)Cc1ccc(N(C)CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid?
The InChIKey is ONXMQXLOJRHJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-13(7-11(15)16)9-4-3-8(6-12(17)20-2)5-10(9)14(18)19/h3-5H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid?
2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid has a molecular weight of 282.25 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid is sourced from PubChem (CID 122052210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).