2-bromo-N-(cyanomethyl)-3-methylbutanamide

C7H11BrN2O — CID 61207319

IUPAC2-bromo-N-(cyanomethyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NCC#N
InChIInChI=1S/C7H11BrN2O/c1-5(2)6(8)7(11)10-4-3-9/h5-6H,4H2,1-2H3,(H,10,11)
InChIKeyCDFXNMWNFKSEOI-UHFFFAOYSA-N
MW219.08 g/mol
LogP1.05
Rot. Bonds3

About 2-bromo-N-(cyanomethyl)-3-methylbutanamide

2-bromo-N-(cyanomethyl)-3-methylbutanamide (PubChem CID 61207319) has the molecular formula C7H11BrN2O and a molecular weight of 219.08 g/mol. Its IUPAC name is 2-bromo-N-(cyanomethyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(cyanomethyl)-3-methylbutanamide
PubChem CID61207319
Molecular FormulaC7H11BrN2O
Molecular Weight219.08 g/mol
Exact Mass218.01
IUPAC Name2-bromo-N-(cyanomethyl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NCC#N
InChIInChI=1S/C7H11BrN2O/c1-5(2)6(8)7(11)10-4-3-9/h5-6H,4H2,1-2H3,(H,10,11)
InChIKeyCDFXNMWNFKSEOI-UHFFFAOYSA-N
XLogP1.05
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(cyanomethyl)-3-methylbutanamide
CID 61253488
2-bromo-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102904758
2-bromo-N-(2-ethylsulfanylethyl)-3-methylbutanamide
CID 82110735
2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79563378
2-bromo-3-methyl-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 43567046
2-bromo-N-(2,2-diethoxyethyl)-3-methylbutanamide
CID 79548398
N-(cyanomethyl)-4,4-dimethyl-2-(methylamino)pentanamide
CID 163446336
N-(cyanomethyl)-3-methylbutanamide
CID 4630751
2-bromo-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methylbutanamide
CID 106186138
2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide
CID 106335483
[1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 57258951
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(cyanomethyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(cyanomethyl)-3-methylbutanamide (CID 61207319) is 2-bromo-N-(cyanomethyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(cyanomethyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(cyanomethyl)-3-methylbutanamide is CC(C)C(Br)C(=O)NCC#N.
What is the InChIKey of 2-bromo-N-(cyanomethyl)-3-methylbutanamide?
The InChIKey is CDFXNMWNFKSEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O/c1-5(2)6(8)7(11)10-4-3-9/h5-6H,4H2,1-2H3,(H,10,11).
What are the key properties of 2-bromo-N-(cyanomethyl)-3-methylbutanamide?
2-bromo-N-(cyanomethyl)-3-methylbutanamide has a molecular weight of 219.08 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(cyanomethyl)-3-methylbutanamide is sourced from PubChem (CID 61207319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).