2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol

C12H19NO3 — CID 79096843

IUPAC2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol
SMILESOCCOCCn1ccc(C(O)C2CC2)c1
InChIInChI=1S/C12H19NO3/c14-6-8-16-7-5-13-4-3-11(9-13)12(15)10-1-2-10/h3-4,9-10,12,14-15H,1-2,5-8H2
InChIKeyNOGDNTLBQNFEIY-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.94
Rot. Bonds7

About 2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol

2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol (PubChem CID 79096843) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol
PubChem CID79096843
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol
SMILESOCCOCCn1ccc(C(O)C2CC2)c1
InChIInChI=1S/C12H19NO3/c14-6-8-16-7-5-13-4-3-11(9-13)12(15)10-1-2-10/h3-4,9-10,12,14-15H,1-2,5-8H2
InChIKeyNOGDNTLBQNFEIY-UHFFFAOYSA-N
XLogP0.94
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.94
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-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol (CID 79096843) is 2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol is OCCOCCn1ccc(C(O)C2CC2)c1.
What is the InChIKey of 2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol?
The InChIKey is NOGDNTLBQNFEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c14-6-8-16-7-5-13-4-3-11(9-13)12(15)10-1-2-10/h3-4,9-10,12,14-15H,1-2,5-8H2.
What are the key properties of 2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol?
2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol has a molecular weight of 225.29 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[cyclopropyl(hydroxy)methyl]pyrrol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 79096843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).