2-bromo-N-but-3-enylpropanamide

C7H12BrNO — CID 107905743

IUPAC2-bromo-N-but-3-enylpropanamide
SMILESC=CCCNC(=O)C(C)Br
InChIInChI=1S/C7H12BrNO/c1-3-4-5-9-7(10)6(2)8/h3,6H,1,4-5H2,2H3,(H,9,10)
InChIKeyLXKIOYRRUNLVBI-UHFFFAOYSA-N
MW206.08 g/mol
LogP1.46
Rot. Bonds4

About 2-bromo-N-but-3-enylpropanamide

2-bromo-N-but-3-enylpropanamide (PubChem CID 107905743) has the molecular formula C7H12BrNO and a molecular weight of 206.08 g/mol. Its IUPAC name is 2-bromo-N-but-3-enylpropanamide.

Molecular Properties

Compound Name2-bromo-N-but-3-enylpropanamide
PubChem CID107905743
Molecular FormulaC7H12BrNO
Molecular Weight206.08 g/mol
Exact Mass205.01
IUPAC Name2-bromo-N-but-3-enylpropanamide
SMILESC=CCCNC(=O)C(C)Br
InChIInChI=1S/C7H12BrNO/c1-3-4-5-9-7(10)6(2)8/h3,6H,1,4-5H2,2H3,(H,9,10)
InChIKeyLXKIOYRRUNLVBI-UHFFFAOYSA-N
XLogP1.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.08
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-but-3-enylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-but-3-enyl-2-methylpropanamide
CID 3434507
N-but-3-enyl-2-sulfanylpropanamide
CID 107035126
(2S)-2-amino-N-but-3-enyl-3-methylbutanamide
CID 104861330
N-(2-acetamidoethyl)-2-bromopropanamide
CID 82110777
2-bromo-N-but-3-enyl-2-methylpropanamide
CID 114329137
2-bromo-N-(3-fluoropropyl)propanamide
CID 130503981
2-bromo-N-(3,3,3-trifluoropropyl)propanamide
CID 107905222
N-but-3-enylbutanamide
CID 54459050
2-bromo-N-(2-sulfamoylethyl)propanamide
CID 107903383
N-but-3-enyl-2-iodoacetamide
CID 86212568
N-[2-(hept-6-en-3-ylamino)ethyl]-2-methylpropanamide
CID 115706536
N-but-3-enyl-3-methyl-2-phenylpentanamide
CID 113466088

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-but-3-enylpropanamide?
The IUPAC name of 2-bromo-N-but-3-enylpropanamide (CID 107905743) is 2-bromo-N-but-3-enylpropanamide.
What is the SMILES notation for 2-bromo-N-but-3-enylpropanamide?
The canonical SMILES for 2-bromo-N-but-3-enylpropanamide is C=CCCNC(=O)C(C)Br.
What is the InChIKey of 2-bromo-N-but-3-enylpropanamide?
The InChIKey is LXKIOYRRUNLVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO/c1-3-4-5-9-7(10)6(2)8/h3,6H,1,4-5H2,2H3,(H,9,10).
What are the key properties of 2-bromo-N-but-3-enylpropanamide?
2-bromo-N-but-3-enylpropanamide has a molecular weight of 206.08 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-but-3-enylpropanamide is sourced from PubChem (CID 107905743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).