3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide

C8H7BrN2O2 — CID 130901679

IUPAC3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide
SMILESCc1cc(CNC(=O)C#CBr)on1
InChIInChI=1S/C8H7BrN2O2/c1-6-4-7(13-11-6)5-10-8(12)2-3-9/h4H,5H2,1H3,(H,10,12)
InChIKeyMTDKFUDQMHQODZ-UHFFFAOYSA-N
MW243.06 g/mol
LogP0.96
Rot. Bonds2

About 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide

3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide (PubChem CID 130901679) has the molecular formula C8H7BrN2O2 and a molecular weight of 243.06 g/mol. Its IUPAC name is 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide
PubChem CID130901679
Molecular FormulaC8H7BrN2O2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Name3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide
SMILESCc1cc(CNC(=O)C#CBr)on1
InChIInChI=1S/C8H7BrN2O2/c1-6-4-7(13-11-6)5-10-8(12)2-3-9/h4H,5H2,1H3,(H,10,12)
InChIKeyMTDKFUDQMHQODZ-UHFFFAOYSA-N
XLogP0.96
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide 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

1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017221
methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 115598489
1-ethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017228
ethyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 62189875
N-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 53017058
3-chloro-2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
CID 62726666
2-hydroxyethyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 79348723
(E)-3-[(3-methyl-1,2-oxazol-5-yl)methylamino]prop-2-enoic acid
CID 103246624
3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid
CID 81069651
N-[(3-methoxy-1,2-oxazol-5-yl)methyl]but-2-ynamide
CID 146109155
2-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 82237400
5-bromo-2-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 113227424

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide (CID 130901679) is 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide is Cc1cc(CNC(=O)C#CBr)on1.
What is the InChIKey of 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide?
The InChIKey is MTDKFUDQMHQODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2/c1-6-4-7(13-11-6)5-10-8(12)2-3-9/h4H,5H2,1H3,(H,10,12).
What are the key properties of 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide?
3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide has a molecular weight of 243.06 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-ynamide is sourced from PubChem (CID 130901679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).