2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone

C16H16BrNO2 — CID 703709

IUPAC2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc2ccccc2c1Br)N1CCCC1
InChIInChI=1S/C16H16BrNO2/c17-16-13-6-2-1-5-12(13)7-8-14(16)20-11-15(19)18-9-3-4-10-18/h1-2,5-8H,3-4,9-11H2
InChIKeyKSLGBKJDIOHFHM-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.60
Rot. Bonds3

About 2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone

2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone (PubChem CID 703709) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
PubChem CID703709
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc2ccccc2c1Br)N1CCCC1
InChIInChI=1S/C16H16BrNO2/c17-16-13-6-2-1-5-12(13)7-8-14(16)20-11-15(19)18-9-3-4-10-18/h1-2,5-8H,3-4,9-11H2
InChIKeyKSLGBKJDIOHFHM-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone (CID 703709) is 2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone is O=C(COc1ccc2ccccc2c1Br)N1CCCC1.
What is the InChIKey of 2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone?
The InChIKey is KSLGBKJDIOHFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-16-13-6-2-1-5-12(13)7-8-14(16)20-11-15(19)18-9-3-4-10-18/h1-2,5-8H,3-4,9-11H2.
What are the key properties of 2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone?
2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone has a molecular weight of 334.21 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 703709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).