4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one

C16H15BrN2O2 — CID 168505594

IUPAC4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C16H15BrN2O2/c17-9-12-8-16(20)19(11-12)13-3-5-14(6-4-13)21-15-2-1-7-18-10-15/h1-7,10,12H,8-9,11H2
InChIKeyJYSQAXICYQDVLL-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.62
Rot. Bonds4

About 4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one (PubChem CID 168505594) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one
PubChem CID168505594
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C16H15BrN2O2/c17-9-12-8-16(20)19(11-12)13-3-5-14(6-4-13)21-15-2-1-7-18-10-15/h1-7,10,12H,8-9,11H2
InChIKeyJYSQAXICYQDVLL-UHFFFAOYSA-N
XLogP3.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one
CID 168505566
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670454
4-(bromomethyl)-1-(4-iodo-3-pyridinyl)pyrrolidin-2-one
CID 168505801
1-[4-(4-chlorophenoxy)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 22116043
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603
1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505585
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
4-(bromomethyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168505583
4-(bromomethyl)-1-(3-fluoro-2-pyridinyl)pyrrolidin-2-one
CID 168505869

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one (CID 168505594) is 4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1ccc(Oc2cccnc2)cc1.
What is the InChIKey of 4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one?
The InChIKey is JYSQAXICYQDVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-9-12-8-16(20)19(11-12)13-3-5-14(6-4-13)21-15-2-1-7-18-10-15/h1-7,10,12H,8-9,11H2.
What are the key properties of 4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one has a molecular weight of 347.21 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168505594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).