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18971-59-0 | Pentane, 1-isocyano-
CAS No: 18971-59-0 Catalog No: AG002DX2 MDL No:
Product Description
Catalog Number:
AG002DX2
Chemical Name:
Pentane, 1-isocyano-
CAS Number:
18971-59-0
Molecular Formula:
C6H11N
Molecular Weight:
97.1582
IUPAC Name:
1-isocyanopentane
InChI:
InChI=1S/C6H11N/c1-3-4-5-6-7-2/h3-6H2,1H3
InChI Key:
QVUBMHTYZLUXSP-UHFFFAOYSA-N
SMILES:
[C-]#[N+]CCCCC
Properties
Complexity:
67.5
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
97.089g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
97.161g/mol
Monoisotopic Mass:
97.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
4.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Alkyl isocyanides serve as transition state analogues for ligand entry and exit in myoglobin. | Biochemistry 20100622 |
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