2-tetradec-13-ynylisoindole-1,3-dione

C22H29NO2 — CID 175946537

IUPAC2-tetradec-13-ynylisoindole-1,3-dione
SMILESC#CCCCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-21(24)19-16-13-14-17-20(19)22(23)25/h1,13-14,16-17H,3-12,15,18H2
InChIKeyVYGSWXHYVQGOJA-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.21
Rot. Bonds12

About 2-tetradec-13-ynylisoindole-1,3-dione

2-tetradec-13-ynylisoindole-1,3-dione (PubChem CID 175946537) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-tetradec-13-ynylisoindole-1,3-dione.

Molecular Properties

Compound Name2-tetradec-13-ynylisoindole-1,3-dione
PubChem CID175946537
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name2-tetradec-13-ynylisoindole-1,3-dione
SMILESC#CCCCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-21(24)19-16-13-14-17-20(19)22(23)25/h1,13-14,16-17H,3-12,15,18H2
InChIKeyVYGSWXHYVQGOJA-UHFFFAOYSA-N
XLogP5.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hept-6-ynylisoindole-1,3-dione
CID 154098229
4-chloro-2-hept-6-ynylisoindole-1,3-dione
CID 134109731
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
6-pent-4-ynylpyrrolo[3,4-b]pyridine-5,7-dione
CID 106220357
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433

Frequently Asked Questions

What is the IUPAC name of 2-tetradec-13-ynylisoindole-1,3-dione?
The IUPAC name of 2-tetradec-13-ynylisoindole-1,3-dione (CID 175946537) is 2-tetradec-13-ynylisoindole-1,3-dione.
What is the SMILES notation for 2-tetradec-13-ynylisoindole-1,3-dione?
The canonical SMILES for 2-tetradec-13-ynylisoindole-1,3-dione is C#CCCCCCCCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-tetradec-13-ynylisoindole-1,3-dione?
The InChIKey is VYGSWXHYVQGOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-21(24)19-16-13-14-17-20(19)22(23)25/h1,13-14,16-17H,3-12,15,18H2.
What are the key properties of 2-tetradec-13-ynylisoindole-1,3-dione?
2-tetradec-13-ynylisoindole-1,3-dione has a molecular weight of 339.48 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradec-13-ynylisoindole-1,3-dione is sourced from PubChem (CID 175946537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).