2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide

C13H14BrNO3 — CID 82124945

IUPAC2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(NCC1CCCO1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c14-10-5-3-9(4-6-10)12(16)13(17)15-8-11-2-1-7-18-11/h3-6,11H,1-2,7-8H2,(H,15,17)
InChIKeyVRDFYJDVXDZZBH-UHFFFAOYSA-N
MW312.16 g/mol
LogP1.93
Rot. Bonds4

About 2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide

2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 82124945) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
PubChem CID82124945
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(NCC1CCCO1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c14-10-5-3-9(4-6-10)12(16)13(17)15-8-11-2-1-7-18-11/h3-6,11H,1-2,7-8H2,(H,15,17)
InChIKeyVRDFYJDVXDZZBH-UHFFFAOYSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 108902262
N'-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2274084
4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105582
4-[(4-bromophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1226327
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
N-(oxolan-2-ylmethyl)-N'-phenyloxamide
CID 3114289
3-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 20918075
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880198
4-bromo-N-[4-[1-(oxolan-2-ylmethylcarbamoyl)cyclopropyl]phenyl]benzamide
CID 50821548

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide (CID 82124945) is 2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide is O=C(NCC1CCCO1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is VRDFYJDVXDZZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-10-5-3-9(4-6-10)12(16)13(17)15-8-11-2-1-7-18-11/h3-6,11H,1-2,7-8H2,(H,15,17).
What are the key properties of 2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide?
2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 312.16 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 82124945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).