2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid

C12H14N2O6 — CID 103239583

IUPAC2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
SMILESCCOC(=O)CNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-2-20-10(15)7-13-6-8-4-3-5-9(14(18)19)11(8)12(16)17/h3-5,13H,2,6-7H2,1H3,(H,16,17)
InChIKeyGAXHYIZTEVWFFF-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.95
Rot. Bonds7

About 2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid

2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 103239583) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
PubChem CID103239583
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
SMILESCCOC(=O)CNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-2-20-10(15)7-13-6-8-4-3-5-9(14(18)19)11(8)12(16)17/h3-5,13H,2,6-7H2,1H3,(H,16,17)
InChIKeyGAXHYIZTEVWFFF-UHFFFAOYSA-N
XLogP0.95
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
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-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
CID 103243333
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103253091

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid (CID 103239583) is 2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid is CCOC(=O)CNCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is GAXHYIZTEVWFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-20-10(15)7-13-6-8-4-3-5-9(14(18)19)11(8)12(16)17/h3-5,13H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid?
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103239583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).