2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol

C19H26N2O2 — CID 91081531

IUPAC2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
SMILESCCCCCCn1c(O)c2c(c1O)CN(Cc1ccccc1)C2
InChIInChI=1S/C19H26N2O2/c1-2-3-4-8-11-21-18(22)16-13-20(14-17(16)19(21)23)12-15-9-6-5-7-10-15/h5-7,9-10,22-23H,2-4,8,11-14H2,1H3
InChIKeyCZCXHZMFPMDCDU-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.00
Rot. Bonds7

About 2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol

2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol (PubChem CID 91081531) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol.

Molecular Properties

Compound Name2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
PubChem CID91081531
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
SMILESCCCCCCn1c(O)c2c(c1O)CN(Cc1ccccc1)C2
InChIInChI=1S/C19H26N2O2/c1-2-3-4-8-11-21-18(22)16-13-20(14-17(16)19(21)23)12-15-9-6-5-7-10-15/h5-7,9-10,22-23H,2-4,8,11-14H2,1H3
InChIKeyCZCXHZMFPMDCDU-UHFFFAOYSA-N
XLogP4.00
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol?
The IUPAC name of 2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol (CID 91081531) is 2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol.
What is the SMILES notation for 2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol?
The canonical SMILES for 2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol is CCCCCCn1c(O)c2c(c1O)CN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol?
The InChIKey is CZCXHZMFPMDCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-3-4-8-11-21-18(22)16-13-20(14-17(16)19(21)23)12-15-9-6-5-7-10-15/h5-7,9-10,22-23H,2-4,8,11-14H2,1H3.
What are the key properties of 2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol?
2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol has a molecular weight of 314.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol is sourced from PubChem (CID 91081531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).