Tert-butyl 5-nitro-1H-pyrazol-3-ylcarbamate - CAS 937040-09-0
Catalog: |
BB051425 |
Product Name: |
Tert-butyl 5-nitro-1H-pyrazol-3-ylcarbamate |
CAS: |
937040-09-0 |
Synonyms: |
(5-Nitro-1H-pyrazol-3-yl)-carbamic acid tert-butyl ester; tert-Butyl (5-nitro-1H-pyrazol-3-yl)carbamate; t-Butyl (3-nitro-1H-pyrazol-5-yl)carbamate; 2-Methyl-2-propanyl (5-nitro-1H-pyrazol-3-yl)carbamate; Carbamic acid, N-(5-nitro-1H-pyrazol-3-yl)-, 1,1-dimethylethyl ester |
IUPAC Name: | tert-butyl N-(5-nitro-1H-pyrazol-3-yl)carbamate |
Molecular Weight: | 228.21 |
Molecular Formula: | C8H12N4O4 |
Canonical SMILES: | CC(C)(C)OC(=O)NC1=NNC(=C1)[N+](=O)[O-] |
InChI: | InChI=1S/C8H12N4O4/c1-8(2,3)16-7(13)9-5-4-6(11-10-5)12(14)15/h4H,1-3H3,(H2,9,10,11,13) |
InChI Key: | IVSYQKCWDVZBNM-UHFFFAOYSA-N |
Boiling Point: | 350.2±27.0°C at 760 mmHg |
Purity: | 98% |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 283 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 228.08585488 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 228.08585488 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 113 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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