[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone

C13H16BrNO3 — CID 80678328

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
SMILESCOc1ccc(O)c(C(=O)N2CCCC2CBr)c1
InChIInChI=1S/C13H16BrNO3/c1-18-10-4-5-12(16)11(7-10)13(17)15-6-2-3-9(15)8-14/h4-5,7,9,16H,2-3,6,8H2,1H3
InChIKeyZQDJKAIZOPJQFL-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.40
Rot. Bonds3

About [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone (PubChem CID 80678328) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
PubChem CID80678328
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
SMILESCOc1ccc(O)c(C(=O)N2CCCC2CBr)c1
InChIInChI=1S/C13H16BrNO3/c1-18-10-4-5-12(16)11(7-10)13(17)15-6-2-3-9(15)8-14/h4-5,7,9,16H,2-3,6,8H2,1H3
InChIKeyZQDJKAIZOPJQFL-UHFFFAOYSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061
[2-(2-chloroethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 112748279
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376
(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55138072
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955443
(2,5-dihydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107722473
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone (CID 80678328) is [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone is COc1ccc(O)c(C(=O)N2CCCC2CBr)c1.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The InChIKey is ZQDJKAIZOPJQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-10-4-5-12(16)11(7-10)13(17)15-6-2-3-9(15)8-14/h4-5,7,9,16H,2-3,6,8H2,1H3.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone has a molecular weight of 314.18 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone is sourced from PubChem (CID 80678328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).