1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

C12H14BrNO2 — CID 107579664

IUPAC1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1cc(Br)cc(N2CC(CO)CC2=O)c1
InChIInChI=1S/C12H14BrNO2/c1-8-2-10(13)5-11(3-8)14-6-9(7-15)4-12(14)16/h2-3,5,9,15H,4,6-7H2,1H3
InChIKeyNEIDKYYVIYIJDG-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.10
Rot. Bonds2

About 1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 107579664) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID107579664
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1cc(Br)cc(N2CC(CO)CC2=O)c1
InChIInChI=1S/C12H14BrNO2/c1-8-2-10(13)5-11(3-8)14-6-9(7-15)4-12(14)16/h2-3,5,9,15H,4,6-7H2,1H3
InChIKeyNEIDKYYVIYIJDG-UHFFFAOYSA-N
XLogP2.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(aminomethyl)-1-(3-bromo-5-methylphenyl)pyrrolidin-2-one
CID 107579655
1-(3,5-dihydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664025
4-(hydroxymethyl)-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168662722
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 22115997
1-(2-bromo-4-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663955
1-(2-amino-4,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662651
1-(6-bromo-3-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663597
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663944
1-(4-hydroxy-2,6-dimethylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662808
1-(3,5-dimethyl-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662656

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 107579664) is 1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is Cc1cc(Br)cc(N2CC(CO)CC2=O)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is NEIDKYYVIYIJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-2-10(13)5-11(3-8)14-6-9(7-15)4-12(14)16/h2-3,5,9,15H,4,6-7H2,1H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 284.15 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 107579664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).