2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid

C11H14N2O6 — CID 103261704

IUPAC2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
SMILESCOCCONCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H14N2O6/c1-18-5-6-19-12-7-8-3-2-4-9(13(16)17)10(8)11(14)15/h2-4,12H,5-7H2,1H3,(H,14,15)
InChIKeyZNPVFAXHHDFTOO-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.96
Rot. Bonds8

About 2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid

2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid (PubChem CID 103261704) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
PubChem CID103261704
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
SMILESCOCCONCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H14N2O6/c1-18-5-6-19-12-7-8-3-2-4-9(13(16)17)10(8)11(14)15/h2-4,12H,5-7H2,1H3,(H,14,15)
InChIKeyZNPVFAXHHDFTOO-UHFFFAOYSA-N
XLogP0.96
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104826005
N-(2-methoxyethoxy)-2-(2-nitrophenyl)ethanamine
CID 82722032
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid
CID 103243399
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
CID 82721919
2-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-6-nitrobenzoic acid
CID 103249236
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
CID 103268098

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid (CID 103261704) is 2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid is COCCONCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid?
The InChIKey is ZNPVFAXHHDFTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-18-5-6-19-12-7-8-3-2-4-9(13(16)17)10(8)11(14)15/h2-4,12H,5-7H2,1H3,(H,14,15).
What are the key properties of 2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid?
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid has a molecular weight of 270.24 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103261704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).