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119696-06-9 | Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1-carboxamide
CAS No: 119696-06-9 Catalog No: AG000PG4 MDL No:
Product Description
Catalog Number:
AG000PG4
Chemical Name:
Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1-carboxamide
CAS Number:
119696-06-9
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
IUPAC Name:
cubane-1-carboxamide
InChI:
InChI=1S/C9H9NO/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9/h1-7H,(H2,10,11)
InChI Key:
HOEPPTNNJKHFJL-UHFFFAOYSA-N
SMILES:
NC(=O)C12C3C4C2C2C1C3C42
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.068g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
147.177g/mol
Monoisotopic Mass:
147.068g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
43.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
Literature
| Title | Journal |
|---|---|
| Crystal engineering of primary cubanecarboxamides: Repetitive formation of an unexpected N-H...O hydrogen-bonded network. | The Journal of organic chemistry 20010309 |
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