2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile

C16H12N4O6 — CID 54489789

IUPAC2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile
SMILESN#CCn1c(O)c2c(=CO)c3c(O)n(CC#N)c(O)c3c(=CO)c2c1O
InChIInChI=1S/C16H12N4O6/c17-1-3-19-13(23)9-7(5-21)11-12(8(6-22)10(9)14(19)24)16(26)20(4-2-18)15(11)25/h5-6,21-26H,3-4H2/b7-5-,8-6+
InChIKeyXUXCXXGMLRQNGA-CGXWXWIYSA-N
MW356.29 g/mol
LogP0.06
Rot. Bonds2

About 2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile

2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile (PubChem CID 54489789) has the molecular formula C16H12N4O6 and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile
PubChem CID54489789
Molecular FormulaC16H12N4O6
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC Name2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile
SMILESN#CCn1c(O)c2c(=CO)c3c(O)n(CC#N)c(O)c3c(=CO)c2c1O
InChIInChI=1S/C16H12N4O6/c17-1-3-19-13(23)9-7(5-21)11-12(8(6-22)10(9)14(19)24)16(26)20(4-2-18)15(11)25/h5-6,21-26H,3-4H2/b7-5-,8-6+
InChIKeyXUXCXXGMLRQNGA-CGXWXWIYSA-N
XLogP0.06
TPSA178.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.29
LogP ≤ 50.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53655842
2,6-Bis(chloromethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 53726911
4,10-Bis(prop-2-enyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,5,9,11-tetrol
CID 53933141
4,10-Diethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53958613
2,6-Dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 54109827
5-[(2-Cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile
CID 54148452
2,6-Bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 54270582
4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,5,9,11-tetrol
CID 54393063
4,8-Bis(hydroxymethylidene)-2,6-bis(iodomethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 54435598
2,6-Bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 54465879
2-[12-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57233560
2,6-Dimethyl-4,8-dihydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 90769450

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile?
The IUPAC name of 2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile (CID 54489789) is 2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile.
What is the SMILES notation for 2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile?
The canonical SMILES for 2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile is N#CCn1c(O)c2c(=CO)c3c(O)n(CC#N)c(O)c3c(=CO)c2c1O.
What is the InChIKey of 2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile?
The InChIKey is XUXCXXGMLRQNGA-CGXWXWIYSA-N. The full InChI is InChI=1S/C16H12N4O6/c17-1-3-19-13(23)9-7(5-21)11-12(8(6-22)10(9)14(19)24)16(26)20(4-2-18)15(11)25/h5-6,21-26H,3-4H2/b7-5-,8-6+.
What are the key properties of 2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile?
2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile has a molecular weight of 356.29 g/mol, XLogP of 0.06, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile is sourced from PubChem (CID 54489789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).