3-(1,3-dioxoisoindol-2-yl)propan-1-olate

C11H10NO3- — CID 140721734

IUPAC3-(1,3-dioxoisoindol-2-yl)propan-1-olate
SMILESO=C1c2ccccc2C(=O)N1CCC[O-]
InChIInChI=1S/C11H10NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5H,3,6-7H2/q-1
InChIKeyUTLBQLPUFHMHPH-UHFFFAOYSA-N
MW204.21 g/mol
LogP0.03
Rot. Bonds3

About 3-(1,3-dioxoisoindol-2-yl)propan-1-olate

3-(1,3-dioxoisoindol-2-yl)propan-1-olate (PubChem CID 140721734) has the molecular formula C11H10NO3- and a molecular weight of 204.21 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propan-1-olate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propan-1-olate
PubChem CID140721734
Molecular FormulaC11H10NO3-
Molecular Weight204.21 g/mol
Exact Mass204.07
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propan-1-olate
SMILESO=C1c2ccccc2C(=O)N1CCC[O-]
InChIInChI=1S/C11H10NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5H,3,6-7H2/q-1
InChIKeyUTLBQLPUFHMHPH-UHFFFAOYSA-N
XLogP0.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
CID 57427465
CID 57427465
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propan-1-olate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propan-1-olate (CID 140721734) is 3-(1,3-dioxoisoindol-2-yl)propan-1-olate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propan-1-olate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propan-1-olate is O=C1c2ccccc2C(=O)N1CCC[O-].
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propan-1-olate?
The InChIKey is UTLBQLPUFHMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5H,3,6-7H2/q-1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propan-1-olate?
3-(1,3-dioxoisoindol-2-yl)propan-1-olate has a molecular weight of 204.21 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propan-1-olate is sourced from PubChem (CID 140721734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).