2-bromo-2-cyano-N-propan-2-ylacetamide

C6H9BrN2O — CID 82045516

IUPAC2-bromo-2-cyano-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(Br)C#N
InChIInChI=1S/C6H9BrN2O/c1-4(2)9-6(10)5(7)3-8/h4-5H,1-2H3,(H,9,10)
InChIKeyKGNGVNNPPSARAN-UHFFFAOYSA-N
MW205.06 g/mol
LogP0.80
Rot. Bonds2

About 2-bromo-2-cyano-N-propan-2-ylacetamide

2-bromo-2-cyano-N-propan-2-ylacetamide (PubChem CID 82045516) has the molecular formula C6H9BrN2O and a molecular weight of 205.06 g/mol. Its IUPAC name is 2-bromo-2-cyano-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-bromo-2-cyano-N-propan-2-ylacetamide
PubChem CID82045516
Molecular FormulaC6H9BrN2O
Molecular Weight205.06 g/mol
Exact Mass203.99
IUPAC Name2-bromo-2-cyano-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C(Br)C#N
InChIInChI=1S/C6H9BrN2O/c1-4(2)9-6(10)5(7)3-8/h4-5H,1-2H3,(H,9,10)
InChIKeyKGNGVNNPPSARAN-UHFFFAOYSA-N
XLogP0.80
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.06
LogP ≤ 50.80
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-propan-2-ylacetamide?
The IUPAC name of 2-bromo-2-cyano-N-propan-2-ylacetamide (CID 82045516) is 2-bromo-2-cyano-N-propan-2-ylacetamide.
What is the SMILES notation for 2-bromo-2-cyano-N-propan-2-ylacetamide?
The canonical SMILES for 2-bromo-2-cyano-N-propan-2-ylacetamide is CC(C)NC(=O)C(Br)C#N.
What is the InChIKey of 2-bromo-2-cyano-N-propan-2-ylacetamide?
The InChIKey is KGNGVNNPPSARAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2O/c1-4(2)9-6(10)5(7)3-8/h4-5H,1-2H3,(H,9,10).
What are the key properties of 2-bromo-2-cyano-N-propan-2-ylacetamide?
2-bromo-2-cyano-N-propan-2-ylacetamide has a molecular weight of 205.06 g/mol, XLogP of 0.80, 2 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-propan-2-ylacetamide is sourced from PubChem (CID 82045516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).