2-bromo-2-cyano-N-methylacetamide

C4H5BrN2O — CID 21277678

IUPAC2-bromo-2-cyano-N-methylacetamide
SMILESCNC(=O)C(Br)C#N
InChIInChI=1S/C4H5BrN2O/c1-7-4(8)3(5)2-6/h3H,1H3,(H,7,8)
InChIKeyNNCWKQXOHLZPDB-UHFFFAOYSA-N
MW177.00 g/mol
LogP0.02
Rot. Bonds1

About 2-bromo-2-cyano-N-methylacetamide

2-bromo-2-cyano-N-methylacetamide (PubChem CID 21277678) has the molecular formula C4H5BrN2O and a molecular weight of 177.00 g/mol. Its IUPAC name is 2-bromo-2-cyano-N-methylacetamide.

Molecular Properties

Compound Name2-bromo-2-cyano-N-methylacetamide
PubChem CID21277678
Molecular FormulaC4H5BrN2O
Molecular Weight177.00 g/mol
Exact Mass175.96
IUPAC Name2-bromo-2-cyano-N-methylacetamide
SMILESCNC(=O)C(Br)C#N
InChIInChI=1S/C4H5BrN2O/c1-7-4(8)3(5)2-6/h3H,1H3,(H,7,8)
InChIKeyNNCWKQXOHLZPDB-UHFFFAOYSA-N
XLogP0.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.00
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-cyano-N-methylacetamide?
The IUPAC name of 2-bromo-2-cyano-N-methylacetamide (CID 21277678) is 2-bromo-2-cyano-N-methylacetamide.
What is the SMILES notation for 2-bromo-2-cyano-N-methylacetamide?
The canonical SMILES for 2-bromo-2-cyano-N-methylacetamide is CNC(=O)C(Br)C#N.
What is the InChIKey of 2-bromo-2-cyano-N-methylacetamide?
The InChIKey is NNCWKQXOHLZPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN2O/c1-7-4(8)3(5)2-6/h3H,1H3,(H,7,8).
What are the key properties of 2-bromo-2-cyano-N-methylacetamide?
2-bromo-2-cyano-N-methylacetamide has a molecular weight of 177.00 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-cyano-N-methylacetamide is sourced from PubChem (CID 21277678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).