2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C22H22N4O6 — CID 101060676

IUPAC2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=C=NCCCCCn1c(=O)c2cc3c(=O)n(CCCCCN=C=O)c(=O)c3cc2c1=O
InChIInChI=1S/C22H22N4O6/c27-13-23-7-3-1-5-9-25-19(29)15-11-17-18(12-16(15)20(25)30)22(32)26(21(17)31)10-6-2-4-8-24-14-28/h11-12H,1-10H2
InChIKeyZWTXLFAUIMOJOA-UHFFFAOYSA-N
MW438.44 g/mol
LogP0.92
Rot. Bonds12

About 2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 101060676) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID101060676
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=C=NCCCCCn1c(=O)c2cc3c(=O)n(CCCCCN=C=O)c(=O)c3cc2c1=O
InChIInChI=1S/C22H22N4O6/c27-13-23-7-3-1-5-9-25-19(29)15-11-17-18(12-16(15)20(25)30)22(32)26(21(17)31)10-6-2-4-8-24-14-28/h11-12H,1-10H2
InChIKeyZWTXLFAUIMOJOA-UHFFFAOYSA-N
XLogP0.92
TPSA137.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
1,15-diisocyanatopentadecane
CID 14454785
5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid
CID 102274603
3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione
CID 22641207
6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone
CID 11404713
1,3,5-tris(6-isocyanatohexyl)-1,3-diazinane-2,4,6-trione
CID 23394844
6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate
CID 157477355
9-isocyanatononan-1-ol
CID 87686288
1-fluoro-12-isocyanatododecane
CID 171060670
1-bromo-12-isocyanatododecane
CID 88839405
2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate
CID 90442034
N-hydroxy-39-isocyanatononatriacontanamide
CID 87682170

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 101060676) is 2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=C=NCCCCCn1c(=O)c2cc3c(=O)n(CCCCCN=C=O)c(=O)c3cc2c1=O.
What is the InChIKey of 2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is ZWTXLFAUIMOJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c27-13-23-7-3-1-5-9-25-19(29)15-11-17-18(12-16(15)20(25)30)22(32)26(21(17)31)10-6-2-4-8-24-14-28/h11-12H,1-10H2.
What are the key properties of 2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 438.44 g/mol, XLogP of 0.92, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 101060676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).