[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone

C13H16BrNO2 — CID 80678439

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC2CBr)c(O)c1
InChIInChI=1S/C13H16BrNO2/c1-9-4-5-11(12(16)7-9)13(17)15-6-2-3-10(15)8-14/h4-5,7,10,16H,2-3,6,8H2,1H3
InChIKeyGWWSUOFXXJPKCQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.70
Rot. Bonds2

About [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone (PubChem CID 80678439) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
PubChem CID80678439
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC2CBr)c(O)c1
InChIInChI=1S/C13H16BrNO2/c1-9-4-5-11(12(16)7-9)13(17)15-6-2-3-10(15)8-14/h4-5,7,10,16H,2-3,6,8H2,1H3
InChIKeyGWWSUOFXXJPKCQ-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 129366358
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80659376
[2-(bromomethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80677690
2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 61011217
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061
[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80665148
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-hydroxy-4-methylphenyl)methanone
CID 65320490
[2-(bromomethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443224
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
(2,4-dihydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030278

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone (CID 80678439) is [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCC2CBr)c(O)c1.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The InChIKey is GWWSUOFXXJPKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-4-5-11(12(16)7-9)13(17)15-6-2-3-10(15)8-14/h4-5,7,10,16H,2-3,6,8H2,1H3.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone has a molecular weight of 298.18 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 80678439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).