2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid

C15H18N2O6 — CID 89165362

IUPAC2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid
SMILESCONCCCCC(ON1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C15H18N2O6/c1-22-16-9-5-4-8-12(15(20)21)23-17-13(18)10-6-2-3-7-11(10)14(17)19/h2-3,6-7,12,16H,4-5,8-9H2,1H3,(H,20,21)
InChIKeyIHBGGVUGGSCJGW-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.99
Rot. Bonds9

About 2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid

2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid (PubChem CID 89165362) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid
PubChem CID89165362
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid
SMILESCONCCCCC(ON1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C15H18N2O6/c1-22-16-9-5-4-8-12(15(20)21)23-17-13(18)10-6-2-3-7-11(10)14(17)19/h2-3,6-7,12,16H,4-5,8-9H2,1H3,(H,20,21)
InChIKeyIHBGGVUGGSCJGW-UHFFFAOYSA-N
XLogP0.99
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoic acid
CID 85158774
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
CID 175528677
6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
CID 175528679
3-(1,3-dioxoisoindol-2-yl)oxy-2-hydroxypropanoic acid
CID 131031670
2-[(3R)-1-hydroxypentan-3-yl]oxyisoindole-1,3-dione
CID 11448047
methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 156849952
(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
CID 122099912
5,11-dimethoxybenzo[c][1,5]benzodiazocine-6,12-dione
CID 102006402
2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione
CID 902338
2-(1-phenylsulfanylethoxy)isoindole-1,3-dione
CID 3607435

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid (CID 89165362) is 2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid is CONCCCCC(ON1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid?
The InChIKey is IHBGGVUGGSCJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-22-16-9-5-4-8-12(15(20)21)23-17-13(18)10-6-2-3-7-11(10)14(17)19/h2-3,6-7,12,16H,4-5,8-9H2,1H3,(H,20,21).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid?
2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid has a molecular weight of 322.32 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)oxy-6-(methoxyamino)hexanoic acid is sourced from PubChem (CID 89165362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).