2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione

C16H12N4O5 — CID 57265592

IUPAC2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione
SMILESO=C=NCCC(CCN1C(=O)c2ccccc2C1=O)(N=C=O)N=C=O
InChIInChI=1S/C16H12N4O5/c21-9-17-7-5-16(18-10-22,19-11-23)6-8-20-14(24)12-3-1-2-4-13(12)15(20)25/h1-4H,5-8H2
InChIKeyPCYPILJNYWBYBP-UHFFFAOYSA-N
MW340.30 g/mol
LogP0.77
Rot. Bonds8

About 2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione

2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione (PubChem CID 57265592) has the molecular formula C16H12N4O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione
PubChem CID57265592
Molecular FormulaC16H12N4O5
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Name2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione
SMILESO=C=NCCC(CCN1C(=O)c2ccccc2C1=O)(N=C=O)N=C=O
InChIInChI=1S/C16H12N4O5/c21-9-17-7-5-16(18-10-22,19-11-23)6-8-20-14(24)12-3-1-2-4-13(12)15(20)25/h1-4H,5-8H2
InChIKeyPCYPILJNYWBYBP-UHFFFAOYSA-N
XLogP0.77
TPSA125.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'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
2-[2-(4-sulfanylphenyl)ethyl]isoindole-1,3-dione
CID 53469378
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione
CID 59938130
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
CID 3090844
CID 57427465
CID 57427465
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
3-methylidene-2-(2-sulfanylethyl)isoindol-1-one
CID 142003897
benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione
CID 139145891
2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]isoindole-1,3-dione
CID 142988145

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione?
The IUPAC name of 2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione (CID 57265592) is 2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione is O=C=NCCC(CCN1C(=O)c2ccccc2C1=O)(N=C=O)N=C=O.
What is the InChIKey of 2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione?
The InChIKey is PCYPILJNYWBYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5/c21-9-17-7-5-16(18-10-22,19-11-23)6-8-20-14(24)12-3-1-2-4-13(12)15(20)25/h1-4H,5-8H2.
What are the key properties of 2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione?
2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione has a molecular weight of 340.30 g/mol, XLogP of 0.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione is sourced from PubChem (CID 57265592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).