| CAS Number | 930417-68-8 |
| Catalog Number | AG019WVV |
| Chemical Name | 1-(3-nitrophenyl)-3-(prop-2-yn-1-yl)urea |
| IUPAC Name | 1-(3-nitrophenyl)-3-prop-2-ynylurea |
| InChI | InChI=1S/C10H9N3O3/c1-2-6-11-10(14)12-8-4-3-5-9(7-8)13(15)16/h1,3-5,7H,6H2,(H2,11,12,14) |
| InChI Key | UMPRMLIUSKAAIF-UHFFFAOYSA-N |
| MDL Number | MFCD09311878 |
| Molecular Formula | C10H9N3O3 |
| Molecular Weight | 219.1968 |
| SMILES | [O-][N+](C1=CC(NC(NCC#C)=O)=CC=C1)=O |
| Synonyms | 1-(3-nitrophenyl)-3-(prop-2-yn-1-yl)urea,
1-(3-nitrophenyl)-3-prop-2-yn-1-ylurea,
930417-68-8,
EN300-53295,
AC1Q1XE7,
CTK5J0800,
ZINC9389015,
AKOS009043243,
MCULE-9649678530,
NE31582,
BC6220306,
Z124970722,
|
| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.2g/mol |
| Monoisotopic Mass | 219.064g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 87A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number