2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide

C13H16BrNO3 — CID 2788422

IUPAC2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(COc1ccc(Br)cc1)NCC1CCCO1
InChIInChI=1S/C13H16BrNO3/c14-10-3-5-11(6-4-10)18-9-13(16)15-8-12-2-1-7-17-12/h3-6,12H,1-2,7-9H2,(H,15,16)
InChIKeyVSNMMLDUKJHNBU-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.12
Rot. Bonds5

About 2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide

2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2788422) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2788422
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(COc1ccc(Br)cc1)NCC1CCCO1
InChIInChI=1S/C13H16BrNO3/c14-10-3-5-11(6-4-10)18-9-13(16)15-8-12-2-1-7-17-12/h3-6,12H,1-2,7-9H2,(H,15,16)
InChIKeyVSNMMLDUKJHNBU-UHFFFAOYSA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide (CID 2788422) is 2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide is O=C(COc1ccc(Br)cc1)NCC1CCCO1.
What is the InChIKey of 2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is VSNMMLDUKJHNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-10-3-5-11(6-4-10)18-9-13(16)15-8-12-2-1-7-17-12/h3-6,12H,1-2,7-9H2,(H,15,16).
What are the key properties of 2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 314.18 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2788422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).