methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate

C12H14N2O6 — CID 43407682

IUPACmethyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H14N2O6/c1-13(7-11(15)20-3)12(16)9-6-8(14(17)18)4-5-10(9)19-2/h4-6H,7H2,1-3H3
InChIKeyDUIFQXHKAHOZSC-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.85
Rot. Bonds5

About methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate

methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate (PubChem CID 43407682) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
PubChem CID43407682
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H14N2O6/c1-13(7-11(15)20-3)12(16)9-6-8(14(17)18)4-5-10(9)19-2/h4-6H,7H2,1-3H3
InChIKeyDUIFQXHKAHOZSC-UHFFFAOYSA-N
XLogP0.85
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.85
H-Bond Donors ≤ 50
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

N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
methyl 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 79290778
methyl 2-[methyl-(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]acetate
CID 43409764
methyl 2-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]acetate
CID 114046355
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
methyl 2-[(2-methoxybenzoyl)-methylamino]acetate
CID 584991
2-[cyclopropyl-(2-methoxy-5-nitrobenzoyl)amino]acetic acid
CID 60826876
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
methyl 2-[(2-methoxy-6-nitrobenzoyl)-methylamino]acetate
CID 81414362
2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
N-(2-chloroprop-2-enyl)-2-methoxy-5-nitrobenzamide
CID 113238601

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate (CID 43407682) is methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate is COC(=O)CN(C)C(=O)c1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate?
The InChIKey is DUIFQXHKAHOZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-13(7-11(15)20-3)12(16)9-6-8(14(17)18)4-5-10(9)19-2/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate?
methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate has a molecular weight of 282.25 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate is sourced from PubChem (CID 43407682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).