| CAS Number | 1036847-90-1 |
| Catalog Number | AG00HA5Q(AGN-PC-0WAM8W) |
| Chemical Name | 4-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)-N-(prop-2-yn-1-yl)cyclohexanecarboxamide |
| IUPAC Name | 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide |
| InChI | InChI=1S/C15H18N2O3/c1-2-9-16-15(20)12-5-3-11(4-6-12)10-17-13(18)7-8-14(17)19/h1,7-8,11-12H,3-6,9-10H2,(H,16,20) |
| InChI Key | RAFMOXYVCNOXTP-UHFFFAOYSA-N |
| MDL Number | MFCD27956997 |
| Molecular Formula | C15H18N2O3 |
| Molecular Weight | 274.3150 |
| SMILES | O=C(C1CCC(CN2C(C=CC2=O)=O)CC1)NCC#C |
| Synonyms | 4-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)-N-(prop-2-yn-1-yl)cyclohexanecarboxamide,
1036847-90-1,
AK172607,
SCHEMBL890523,
SCHEMBL18165220,
SCHEMBL20016557,
KS-00000SZN,
MFCD27956997,
AKOS025396639,
ZINC102282887,
DS-8111,
|
| Complexity | 475 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.32g/mol |
| Monoisotopic Mass | 274.132g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 66.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
|
|
Hazard statements
|
H302-H315-H319-H332-H335
|
|
Packing Group
|
|
|
Precautionary statements
|
P261-P280-P305+P351+P338
|
|
UN Code
|
|
Certificate of Analysis
Lot Number