5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one

C13H14Br2N2O3 — CID 158878846

IUPAC5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one
SMILESO=c1ccc(Br)c[nH]1.O=c1ccc(Br)cn1CCCO
InChIInChI=1S/C8H10BrNO2.C5H4BrNO/c9-7-2-3-8(12)10(6-7)4-1-5-11;6-4-1-2-5(8)7-3-4/h2-3,6,11H,1,4-5H2;1-3H,(H,7,8)
InChIKeyJCTZGGLSCFZIJP-UHFFFAOYSA-N
MW406.07 g/mol
LogP2.13
Rot. Bonds3

About 5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one

5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one (PubChem CID 158878846) has the molecular formula C13H14Br2N2O3 and a molecular weight of 406.07 g/mol. Its IUPAC name is 5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one
PubChem CID158878846
Molecular FormulaC13H14Br2N2O3
Molecular Weight406.07 g/mol
Exact Mass403.94
IUPAC Name5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one
SMILESO=c1ccc(Br)c[nH]1.O=c1ccc(Br)cn1CCCO
InChIInChI=1S/C8H10BrNO2.C5H4BrNO/c9-7-2-3-8(12)10(6-7)4-1-5-11;6-4-1-2-5(8)7-3-4/h2-3,6,11H,1,4-5H2;1-3H,(H,7,8)
InChIKeyJCTZGGLSCFZIJP-UHFFFAOYSA-N
XLogP2.13
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one?
The IUPAC name of 5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one (CID 158878846) is 5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one.
What is the SMILES notation for 5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one?
The canonical SMILES for 5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one is O=c1ccc(Br)c[nH]1.O=c1ccc(Br)cn1CCCO.
What is the InChIKey of 5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one?
The InChIKey is JCTZGGLSCFZIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2.C5H4BrNO/c9-7-2-3-8(12)10(6-7)4-1-5-11;6-4-1-2-5(8)7-3-4/h2-3,6,11H,1,4-5H2;1-3H,(H,7,8).
What are the key properties of 5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one?
5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one has a molecular weight of 406.07 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-hydroxypropyl)pyridin-2-one;5-bromo-1H-pyridin-2-one is sourced from PubChem (CID 158878846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).