ethane;2-hept-5-ynylisoindole-1,3-dione

C17H21NO2 — CID 145234851

IUPACethane;2-hept-5-ynylisoindole-1,3-dione
SMILESCC.CC#CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO2.C2H6/c1-2-3-4-5-8-11-16-14(17)12-9-6-7-10-13(12)15(16)18;1-2/h6-7,9-10H,4-5,8,11H2,1H3;1-2H3
InChIKeyNFOYTGSULSEVEC-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.50
Rot. Bonds4

About ethane;2-hept-5-ynylisoindole-1,3-dione

ethane;2-hept-5-ynylisoindole-1,3-dione (PubChem CID 145234851) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethane;2-hept-5-ynylisoindole-1,3-dione.

Molecular Properties

Compound Nameethane;2-hept-5-ynylisoindole-1,3-dione
PubChem CID145234851
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nameethane;2-hept-5-ynylisoindole-1,3-dione
SMILESCC.CC#CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO2.C2H6/c1-2-3-4-5-8-11-16-14(17)12-9-6-7-10-13(12)15(16)18;1-2/h6-7,9-10H,4-5,8,11H2,1H3;1-2H3
InChIKeyNFOYTGSULSEVEC-UHFFFAOYSA-N
XLogP3.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.50
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-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-hept-6-ynylisoindole-1,3-dione
CID 154098229
2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-pent-3-ynylbenzo[de]isoquinoline-1,3-dione
CID 104744030
2-[(Z)-6-iodohex-5-enyl]isoindole-1,3-dione;2-(6-iodohex-5-ynyl)isoindole-1,3-dione
CID 159433141
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
CID 88976080
CID 88976080
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528

Frequently Asked Questions

What is the IUPAC name of ethane;2-hept-5-ynylisoindole-1,3-dione?
The IUPAC name of ethane;2-hept-5-ynylisoindole-1,3-dione (CID 145234851) is ethane;2-hept-5-ynylisoindole-1,3-dione.
What is the SMILES notation for ethane;2-hept-5-ynylisoindole-1,3-dione?
The canonical SMILES for ethane;2-hept-5-ynylisoindole-1,3-dione is CC.CC#CCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethane;2-hept-5-ynylisoindole-1,3-dione?
The InChIKey is NFOYTGSULSEVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C2H6/c1-2-3-4-5-8-11-16-14(17)12-9-6-7-10-13(12)15(16)18;1-2/h6-7,9-10H,4-5,8,11H2,1H3;1-2H3.
What are the key properties of ethane;2-hept-5-ynylisoindole-1,3-dione?
ethane;2-hept-5-ynylisoindole-1,3-dione has a molecular weight of 271.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hept-5-ynylisoindole-1,3-dione is sourced from PubChem (CID 145234851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).