Allophanic acid, 3-methyl-1-pentyn-3-yl ester
Basic information
- CAS
77967-00-1- Standard SMILES
C#CC(C)(CC)OC(=O)NC(N)=O- InChIKey
STYRAZKNETZDFP-UHFFFAOYSA-N- Molecular formula
- C8H12N2O3
- Average molar mass
- 184.19 g/mol
- Monoisotopic mass
- 184.08479225
Names & identifiers
- Preferred name
- Allophanic acid, 3-methyl-1-pentyn-3-yl ester
- IUPAC
- 3-methylpent-1-yn-3-yl N-carbamoylcarbamate
- English name
- Carbamic acid, (aminocarbonyl)-, 1-ethyl-1-methyl-2-propynyl ester (9CI)
- Molecular formula
- C8H12N2O3
- Molecular weight
- 184.19248
Names & synonyms
BRN 17819121-Pentyn-3-ol, 3-methyl-, allophanate77967-00-13-Methyl-pentin-1-allophanat-(3) [German]3-Methyl-pentin-1-allophanat-(3)ALLOPHANIC ACID, 3-METHYL-1-PENTYN-3-YL ESTER4-03-00-00134 (Beilstein Handbook Reference)RefChem:318050DTXSID70999194N-{Hydroxy[(3-methylpent-1-yn-3-yl)oxy]methylidene}carbamimidic acidCarbamic acid, (aminocarbonyl)-, 1-ethyl-1-methyl-2-propynyl ester (9CI)
Database identifiers
- CAS
77967-00-1- PubChem CID
- 53967
- DTXSID
DTXSID70999194- Nikkaji
- J74.997D
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 266
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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