2-bromo-N-(2-ethynylphenyl)acetamide

C10H8BrNO — CID 165452021

IUPAC2-bromo-N-(2-ethynylphenyl)acetamide
SMILESC#Cc1ccccc1NC(=O)CBr
InChIInChI=1S/C10H8BrNO/c1-2-8-5-3-4-6-9(8)12-10(13)7-11/h1,3-6H,7H2,(H,12,13)
InChIKeyOPOSBVNACXSGJF-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.00
Rot. Bonds2

About 2-bromo-N-(2-ethynylphenyl)acetamide

2-bromo-N-(2-ethynylphenyl)acetamide (PubChem CID 165452021) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 2-bromo-N-(2-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(2-ethynylphenyl)acetamide
PubChem CID165452021
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name2-bromo-N-(2-ethynylphenyl)acetamide
SMILESC#Cc1ccccc1NC(=O)CBr
InChIInChI=1S/C10H8BrNO/c1-2-8-5-3-4-6-9(8)12-10(13)7-11/h1,3-6H,7H2,(H,12,13)
InChIKeyOPOSBVNACXSGJF-UHFFFAOYSA-N
XLogP2.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;(2-ethynylphenyl)carbamic acid
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N-[2-(3-hydroxyprop-1-ynyl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethynylphenyl)acetamide?
The IUPAC name of 2-bromo-N-(2-ethynylphenyl)acetamide (CID 165452021) is 2-bromo-N-(2-ethynylphenyl)acetamide.
What is the SMILES notation for 2-bromo-N-(2-ethynylphenyl)acetamide?
The canonical SMILES for 2-bromo-N-(2-ethynylphenyl)acetamide is C#Cc1ccccc1NC(=O)CBr.
What is the InChIKey of 2-bromo-N-(2-ethynylphenyl)acetamide?
The InChIKey is OPOSBVNACXSGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-2-8-5-3-4-6-9(8)12-10(13)7-11/h1,3-6H,7H2,(H,12,13).
What are the key properties of 2-bromo-N-(2-ethynylphenyl)acetamide?
2-bromo-N-(2-ethynylphenyl)acetamide has a molecular weight of 238.08 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethynylphenyl)acetamide is sourced from PubChem (CID 165452021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).