2-bromo-N-but-2-ynyl-2-methylpropanamide

C8H12BrNO — CID 114329133

IUPAC2-bromo-N-but-2-ynyl-2-methylpropanamide
SMILESCC#CCNC(=O)C(C)(C)Br
InChIInChI=1S/C8H12BrNO/c1-4-5-6-10-7(11)8(2,3)9/h6H2,1-3H3,(H,10,11)
InChIKeyXJFNDAGDLSMLLE-UHFFFAOYSA-N
MW218.09 g/mol
LogP1.30
Rot. Bonds2

About 2-bromo-N-but-2-ynyl-2-methylpropanamide

2-bromo-N-but-2-ynyl-2-methylpropanamide (PubChem CID 114329133) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is 2-bromo-N-but-2-ynyl-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-but-2-ynyl-2-methylpropanamide
PubChem CID114329133
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name2-bromo-N-but-2-ynyl-2-methylpropanamide
SMILESCC#CCNC(=O)C(C)(C)Br
InChIInChI=1S/C8H12BrNO/c1-4-5-6-10-7(11)8(2,3)9/h6H2,1-3H3,(H,10,11)
InChIKeyXJFNDAGDLSMLLE-UHFFFAOYSA-N
XLogP1.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-ynyl-2,2,2-trifluoroacetamide
CID 115867465
2-bromo-2-methyl-N-prop-2-ynylpropanamide
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2-bromo-N-(2-hydroxyethyl)-2-methylpropanamide
CID 51711451
2-bromo-N-but-3-ynyl-2-methylpropanamide
CID 114328738
2-[(2-bromo-2-methylpropanoyl)amino]ethylazanium
CID 102380329
2-bromo-N-(2,2-difluoroethyl)-2-methylpropanamide
CID 114328988
2-bromo-2-methyl-N-pent-4-ynylpropanamide
CID 106220855
2-bromo-N-[(1-hydroxycyclohexyl)methyl]-2-methylpropanamide
CID 114328802
2-bromo-N-but-3-enyl-2-methylpropanamide
CID 114329137
2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid
CID 62310127
2-bromo-N-(2,2-dicyclopropylethyl)-2-methylpropanamide
CID 114328830
2-bromo-2-methyl-N-(2-methylsulfanylpropyl)propanamide
CID 114329138

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-but-2-ynyl-2-methylpropanamide?
The IUPAC name of 2-bromo-N-but-2-ynyl-2-methylpropanamide (CID 114329133) is 2-bromo-N-but-2-ynyl-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-but-2-ynyl-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-but-2-ynyl-2-methylpropanamide is CC#CCNC(=O)C(C)(C)Br.
What is the InChIKey of 2-bromo-N-but-2-ynyl-2-methylpropanamide?
The InChIKey is XJFNDAGDLSMLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO/c1-4-5-6-10-7(11)8(2,3)9/h6H2,1-3H3,(H,10,11).
What are the key properties of 2-bromo-N-but-2-ynyl-2-methylpropanamide?
2-bromo-N-but-2-ynyl-2-methylpropanamide has a molecular weight of 218.09 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-but-2-ynyl-2-methylpropanamide is sourced from PubChem (CID 114329133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).