[3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

C14H19BrN2O2 — CID 155187229

IUPAC[3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)N1CC=C(c2cncc(Br)c2)C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-5-4-10(9-17)11-6-12(15)8-16-7-11/h4,6-8,13,18H,5,9H2,1-3H3
InChIKeyDOOUTEDPPYLDCE-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.63
Rot. Bonds3

About [3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

[3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 155187229) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is [3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID155187229
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name[3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)N1CC=C(c2cncc(Br)c2)C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-5-4-10(9-17)11-6-12(15)8-16-7-11/h4,6-8,13,18H,5,9H2,1-3H3
InChIKeyDOOUTEDPPYLDCE-UHFFFAOYSA-N
XLogP2.63
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 155187229) is [3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is CC(C)(C)OC(O)N1CC=C(c2cncc(Br)c2)C1.
What is the InChIKey of [3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is DOOUTEDPPYLDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-5-4-10(9-17)11-6-12(15)8-16-7-11/h4,6-8,13,18H,5,9H2,1-3H3.
What are the key properties of [3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
[3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 327.22 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-3-pyridinyl)-2,5-dihydropyrrol-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 155187229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).