1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol

C15H19NO4 — CID 91608007

IUPAC1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol
SMILESOCCc1c(CCO)c(O)n(Cc2ccccc2)c1O
InChIInChI=1S/C15H19NO4/c17-8-6-12-13(7-9-18)15(20)16(14(12)19)10-11-4-2-1-3-5-11/h1-5,17-20H,6-10H2
InChIKeyZWQPGWGTHHWUBZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.02
Rot. Bonds6

About 1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol

1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol (PubChem CID 91608007) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol
PubChem CID91608007
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol
SMILESOCCc1c(CCO)c(O)n(Cc2ccccc2)c1O
InChIInChI=1S/C15H19NO4/c17-8-6-12-13(7-9-18)15(20)16(14(12)19)10-11-4-2-1-3-5-11/h1-5,17-20H,6-10H2
InChIKeyZWQPGWGTHHWUBZ-UHFFFAOYSA-N
XLogP1.02
TPSA85.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol?
The IUPAC name of 1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol (CID 91608007) is 1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol is OCCc1c(CCO)c(O)n(Cc2ccccc2)c1O.
What is the InChIKey of 1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol?
The InChIKey is ZWQPGWGTHHWUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-8-6-12-13(7-9-18)15(20)16(14(12)19)10-11-4-2-1-3-5-11/h1-5,17-20H,6-10H2.
What are the key properties of 1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol?
1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol has a molecular weight of 277.32 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-bis(2-hydroxyethyl)pyrrole-2,5-diol is sourced from PubChem (CID 91608007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).