[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone

C16H16BrNO2 — CID 80678334

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
SMILESO=C(c1ccc2ccccc2c1O)N1CCCC1CBr
InChIInChI=1S/C16H16BrNO2/c17-10-12-5-3-9-18(12)16(20)14-8-7-11-4-1-2-6-13(11)15(14)19/h1-2,4,6-8,12,19H,3,5,9-10H2
InChIKeyXVILFFRTQLYUSS-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.54
Rot. Bonds2

About [2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone (PubChem CID 80678334) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
PubChem CID80678334
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
SMILESO=C(c1ccc2ccccc2c1O)N1CCCC1CBr
InChIInChI=1S/C16H16BrNO2/c17-10-12-5-3-9-18(12)16(20)14-8-7-11-4-1-2-6-13(11)15(14)19/h1-2,4,6-8,12,19H,3,5,9-10H2
InChIKeyXVILFFRTQLYUSS-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.54
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

(1-hydroxynaphthalen-2-yl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 111696077
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 102788284
(2S)-N-hydroxy-1-(1-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 87749033
[2-(bromomethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 80677593
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439
(1-hydroxynaphthalen-2-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 43392987
[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone
CID 116639380
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443224
[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016765
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone (CID 80678334) is [2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone is O=C(c1ccc2ccccc2c1O)N1CCCC1CBr.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone?
The InChIKey is XVILFFRTQLYUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-10-12-5-3-9-18(12)16(20)14-8-7-11-4-1-2-6-13(11)15(14)19/h1-2,4,6-8,12,19H,3,5,9-10H2.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone has a molecular weight of 334.21 g/mol, XLogP of 3.54, 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]-(1-hydroxynaphthalen-2-yl)methanone is sourced from PubChem (CID 80678334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).