4-(1H-pyrrol-2-yl)pentane-1,4-diol

C9H15NO2 — CID 116861575

IUPAC4-(1H-pyrrol-2-yl)pentane-1,4-diol
SMILESCC(O)(CCCO)c1ccc[nH]1
InChIInChI=1S/C9H15NO2/c1-9(12,5-3-7-11)8-4-2-6-10-8/h2,4,6,10-12H,3,5,7H2,1H3
InChIKeyGTOIUYSVYBLYHY-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.99
Rot. Bonds4

About 4-(1H-pyrrol-2-yl)pentane-1,4-diol

4-(1H-pyrrol-2-yl)pentane-1,4-diol (PubChem CID 116861575) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-(1H-pyrrol-2-yl)pentane-1,4-diol.

Molecular Properties

Compound Name4-(1H-pyrrol-2-yl)pentane-1,4-diol
PubChem CID116861575
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-(1H-pyrrol-2-yl)pentane-1,4-diol
SMILESCC(O)(CCCO)c1ccc[nH]1
InChIInChI=1S/C9H15NO2/c1-9(12,5-3-7-11)8-4-2-6-10-8/h2,4,6,10-12H,3,5,7H2,1H3
InChIKeyGTOIUYSVYBLYHY-UHFFFAOYSA-N
XLogP0.99
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrol-2-yl)pentane-1,4-diol?
The IUPAC name of 4-(1H-pyrrol-2-yl)pentane-1,4-diol (CID 116861575) is 4-(1H-pyrrol-2-yl)pentane-1,4-diol.
What is the SMILES notation for 4-(1H-pyrrol-2-yl)pentane-1,4-diol?
The canonical SMILES for 4-(1H-pyrrol-2-yl)pentane-1,4-diol is CC(O)(CCCO)c1ccc[nH]1.
What is the InChIKey of 4-(1H-pyrrol-2-yl)pentane-1,4-diol?
The InChIKey is GTOIUYSVYBLYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(12,5-3-7-11)8-4-2-6-10-8/h2,4,6,10-12H,3,5,7H2,1H3.
What are the key properties of 4-(1H-pyrrol-2-yl)pentane-1,4-diol?
4-(1H-pyrrol-2-yl)pentane-1,4-diol has a molecular weight of 169.22 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrol-2-yl)pentane-1,4-diol is sourced from PubChem (CID 116861575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).