2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one

C15H22N4O4 — CID 123974362

IUPAC2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one
SMILESCC(C)(C)N(CCO)N=NOCN1C(=O)c2ccccc2C1O
InChIInChI=1S/C15H22N4O4/c1-15(2,3)19(8-9-20)16-17-23-10-18-13(21)11-6-4-5-7-12(11)14(18)22/h4-7,13,20-21H,8-10H2,1-3H3
InChIKeyJJDSZQRISQWGSD-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.48
Rot. Bonds6

About 2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one

2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 123974362) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID123974362
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one
SMILESCC(C)(C)N(CCO)N=NOCN1C(=O)c2ccccc2C1O
InChIInChI=1S/C15H22N4O4/c1-15(2,3)19(8-9-20)16-17-23-10-18-13(21)11-6-4-5-7-12(11)14(18)22/h4-7,13,20-21H,8-10H2,1-3H3
InChIKeyJJDSZQRISQWGSD-UHFFFAOYSA-N
XLogP1.48
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
CID 143664494
3-hydroxy-2-(2-trimethylsilylethyl)-3H-isoindol-1-one
CID 10658286
2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one
CID 121010627
2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 143155464
3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one
CID 11174118
(3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one
CID 7315757
3-hydroxy-2-methoxy-3H-isoindol-1-one
CID 123451944
3-hydroxy-2-[3-(2-methylphenyl)prop-2-enyl]-3H-isoindol-1-one
CID 123439146
3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
CID 4616003
tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate
CID 154977254
2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 10592036
(3R)-3-hydroxy-2-propanoyl-3H-isoindol-1-one
CID 102270408

Frequently Asked Questions

What is the IUPAC name of 2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one (CID 123974362) is 2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one is CC(C)(C)N(CCO)N=NOCN1C(=O)c2ccccc2C1O.
What is the InChIKey of 2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is JJDSZQRISQWGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)19(8-9-20)16-17-23-10-18-13(21)11-6-4-5-7-12(11)14(18)22/h4-7,13,20-21H,8-10H2,1-3H3.
What are the key properties of 2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one?
2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 322.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[tert-butyl(2-hydroxyethyl)amino]diazenyl]oxymethyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 123974362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).