2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide

C5H8BrN5O — CID 82108807

IUPAC2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide
SMILESCC(C)(Br)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C5H8BrN5O/c1-5(2,6)3(12)7-4-8-10-11-9-4/h1-2H3,(H2,7,8,9,10,11,12)
InChIKeyNKLYIWVKKNBNNU-UHFFFAOYSA-N
MW234.06 g/mol
LogP0.31
Rot. Bonds2

About 2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide

2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide (PubChem CID 82108807) has the molecular formula C5H8BrN5O and a molecular weight of 234.06 g/mol. Its IUPAC name is 2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide.

Molecular Properties

Compound Name2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide
PubChem CID82108807
Molecular FormulaC5H8BrN5O
Molecular Weight234.06 g/mol
Exact Mass232.99
IUPAC Name2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide
SMILESCC(C)(Br)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C5H8BrN5O/c1-5(2,6)3(12)7-4-8-10-11-9-4/h1-2H3,(H2,7,8,9,10,11,12)
InChIKeyNKLYIWVKKNBNNU-UHFFFAOYSA-N
XLogP0.31
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.06
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-N-(2H-tetrazol-5-yl)propanamide?
The IUPAC name of 2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide (CID 82108807) is 2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide.
What is the SMILES notation for 2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide?
The canonical SMILES for 2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide is CC(C)(Br)C(=O)Nc1nn[nH]n1.
What is the InChIKey of 2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide?
The InChIKey is NKLYIWVKKNBNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN5O/c1-5(2,6)3(12)7-4-8-10-11-9-4/h1-2H3,(H2,7,8,9,10,11,12).
What are the key properties of 2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide?
2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide has a molecular weight of 234.06 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-N-(2H-tetrazol-5-yl)propanamide is sourced from PubChem (CID 82108807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).