3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide

C8H9BrN2O — CID 131080968

IUPAC3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide
SMILESCC(C)(C#N)CNC(=O)C#CBr
InChIInChI=1S/C8H9BrN2O/c1-8(2,5-10)6-11-7(12)3-4-9/h6H2,1-2H3,(H,11,12)
InChIKeyFVOIODKFDMRXTO-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.01
Rot. Bonds2

About 3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide

3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide (PubChem CID 131080968) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide
PubChem CID131080968
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide
SMILESCC(C)(C#N)CNC(=O)C#CBr
InChIInChI=1S/C8H9BrN2O/c1-8(2,5-10)6-11-7(12)3-4-9/h6H2,1-2H3,(H,11,12)
InChIKeyFVOIODKFDMRXTO-UHFFFAOYSA-N
XLogP1.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyano-2-methylpropyl)but-2-ynamide
CID 130621104
(2R)-N-(2-cyano-2-methylpropyl)-2-hydroxypropanamide
CID 131203487
methyl 2-(3-bromoprop-2-ynoylamino)acetate
CID 131177075
5-bromo-N-(2-cyano-2-methylpropyl)pentanamide
CID 107910644
3-bromo-N-(2-bromoprop-2-enyl)prop-2-ynamide
CID 130665491
3-bromo-N-heptylprop-2-ynamide
CID 19434641
3-bromo-N-(4-hydroxybutyl)prop-2-ynamide
CID 131208647
4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372737
5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372673
N-(2-cyano-2-methylpropyl)-2-hydroxy-2-phenylacetamide
CID 113372748
N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide
CID 19706256
N-(2-cyano-2-methylpropyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107178617

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide (CID 131080968) is 3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide is CC(C)(C#N)CNC(=O)C#CBr.
What is the InChIKey of 3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide?
The InChIKey is FVOIODKFDMRXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-8(2,5-10)6-11-7(12)3-4-9/h6H2,1-2H3,(H,11,12).
What are the key properties of 3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide?
3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide has a molecular weight of 229.08 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-cyano-2-methylpropyl)prop-2-ynamide is sourced from PubChem (CID 131080968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).