3-bromo-N-[(prop-2-enoylamino)methyl]propanamide

C7H11BrN2O2 — CID 20195

IUPAC3-bromo-N-[(prop-2-enoylamino)methyl]propanamide
SMILESC=CC(=O)NCNC(=O)CCBr
InChIInChI=1S/C7H11BrN2O2/c1-2-6(11)9-5-10-7(12)3-4-8/h2H,1,3-5H2,(H,9,11)(H,10,12)
InChIKeyCDOUZKKFHVEKRI-UHFFFAOYSA-N
MW235.08 g/mol
LogP0.15
Rot. Bonds5

About 3-bromo-N-[(prop-2-enoylamino)methyl]propanamide

3-bromo-N-[(prop-2-enoylamino)methyl]propanamide (PubChem CID 20195) has the molecular formula C7H11BrN2O2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 3-bromo-N-[(prop-2-enoylamino)methyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[(prop-2-enoylamino)methyl]propanamide
PubChem CID20195
Molecular FormulaC7H11BrN2O2
Molecular Weight235.08 g/mol
Exact Mass234.00
IUPAC Name3-bromo-N-[(prop-2-enoylamino)methyl]propanamide
SMILESC=CC(=O)NCNC(=O)CCBr
InChIInChI=1S/C7H11BrN2O2/c1-2-6(11)9-5-10-7(12)3-4-8/h2H,1,3-5H2,(H,9,11)(H,10,12)
InChIKeyCDOUZKKFHVEKRI-UHFFFAOYSA-N
XLogP0.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(prop-2-enoylamino)methyl]propanamide?
The IUPAC name of 3-bromo-N-[(prop-2-enoylamino)methyl]propanamide (CID 20195) is 3-bromo-N-[(prop-2-enoylamino)methyl]propanamide.
What is the SMILES notation for 3-bromo-N-[(prop-2-enoylamino)methyl]propanamide?
The canonical SMILES for 3-bromo-N-[(prop-2-enoylamino)methyl]propanamide is C=CC(=O)NCNC(=O)CCBr.
What is the InChIKey of 3-bromo-N-[(prop-2-enoylamino)methyl]propanamide?
The InChIKey is CDOUZKKFHVEKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O2/c1-2-6(11)9-5-10-7(12)3-4-8/h2H,1,3-5H2,(H,9,11)(H,10,12).
What are the key properties of 3-bromo-N-[(prop-2-enoylamino)methyl]propanamide?
3-bromo-N-[(prop-2-enoylamino)methyl]propanamide has a molecular weight of 235.08 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(prop-2-enoylamino)methyl]propanamide is sourced from PubChem (CID 20195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).