2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol

C14H12Br2N2O6 — CID 54270582

IUPAC2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
SMILESOC=c1c2c(O)n(CBr)c(O)c2c(=CO)c2c(O)n(CBr)c(O)c12
InChIInChI=1S/C14H12Br2N2O6/c15-3-17-11(21)7-5(1-19)8-10(6(2-20)9(7)13(17)23)14(24)18(4-16)12(8)22/h1-2,19-24H,3-4H2/b5-1-,6-2+
InChIKeyRJUXWXFUNVDSJQ-SOSXVSKCSA-N
MW464.07 g/mol
LogP1.72
Rot. Bonds2

About 2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol

2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol (PubChem CID 54270582) has the molecular formula C14H12Br2N2O6 and a molecular weight of 464.07 g/mol. Its IUPAC name is 2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol.

Molecular Properties

Compound Name2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
PubChem CID54270582
Molecular FormulaC14H12Br2N2O6
Molecular Weight464.07 g/mol
Exact Mass461.91
IUPAC Name2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
SMILESOC=c1c2c(O)n(CBr)c(O)c2c(=CO)c2c(O)n(CBr)c(O)c12
InChIInChI=1S/C14H12Br2N2O6/c15-3-17-11(21)7-5(1-19)8-10(6(2-20)9(7)13(17)23)14(24)18(4-16)12(8)22/h1-2,19-24H,3-4H2/b5-1-,6-2+
InChIKeyRJUXWXFUNVDSJQ-SOSXVSKCSA-N
XLogP1.72
TPSA131.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.07
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
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-[2-(Cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile
CID 54489789
2,6-Dimethyl-4,8-dihydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 90769450
2,6-Dimethoxy-4,8-dihydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 90812030
5-[1,3-Dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90934136

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
The IUPAC name of 2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol (CID 54270582) is 2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol.
What is the SMILES notation for 2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
The canonical SMILES for 2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol is OC=c1c2c(O)n(CBr)c(O)c2c(=CO)c2c(O)n(CBr)c(O)c12.
What is the InChIKey of 2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
The InChIKey is RJUXWXFUNVDSJQ-SOSXVSKCSA-N. The full InChI is InChI=1S/C14H12Br2N2O6/c15-3-17-11(21)7-5(1-19)8-10(6(2-20)9(7)13(17)23)14(24)18(4-16)12(8)22/h1-2,19-24H,3-4H2/b5-1-,6-2+.
What are the key properties of 2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol has a molecular weight of 464.07 g/mol, XLogP of 1.72, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(bromomethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol is sourced from PubChem (CID 54270582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).