1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one

C11H13BrN2O3 — CID 168662455

IUPAC1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCOc1cc(N2CC(CO)CC2=O)c(Br)cn1
InChIInChI=1S/C11H13BrN2O3/c1-17-10-3-9(8(12)4-13-10)14-5-7(6-15)2-11(14)16/h3-4,7,15H,2,5-6H2,1H3
InChIKeyDKLJZUPUEUCCJX-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.20
Rot. Bonds3

About 1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168662455) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168662455
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCOc1cc(N2CC(CO)CC2=O)c(Br)cn1
InChIInChI=1S/C11H13BrN2O3/c1-17-10-3-9(8(12)4-13-10)14-5-7(6-15)2-11(14)16/h3-4,7,15H,2,5-6H2,1H3
InChIKeyDKLJZUPUEUCCJX-UHFFFAOYSA-N
XLogP1.20
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(bromomethyl)-1-(6-methoxy-4-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504650
1-(4,6-dimethoxypyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662484
1-(2-amino-5-bromo-3-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663950
1-(2-amino-4,5-dibromophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663363
1-(3,5-dimethyl-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662656
1-(2-bromo-4-tert-butylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168661949
1-(3-bromo-5-chloro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663833
1-(6-bromo-3-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663597
1-(3-amino-5-bromo-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664180
4-(hydroxymethyl)-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168662722
1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 107579664
1-(2-bromo-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663955

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168662455) is 1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one is COc1cc(N2CC(CO)CC2=O)c(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is DKLJZUPUEUCCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-17-10-3-9(8(12)4-13-10)14-5-7(6-15)2-11(14)16/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 301.14 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168662455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).