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The IUPAC name of the compound is methyl 6-isocyanatohexanoate.
The molecular formula of the compound is C8H13NO3.
The molecular weight of the compound is 171.19 g/mol.
InChI=1S/C8H13NO3/c1-12-8(11)5-3-2-4-6-9-7-10/h2-6H2,1H3
The InChIKey of the compound is GDUIXXVCMDFRFQ-UHFFFAOYSA-N.
The Canonical SMILES of the compound is COC(=O)CCCCCN=C=O.
The XLogP3-AA value of the compound is 1.9.
The compound has 0 hydrogen bond donor count.
The compound has 4 hydrogen bond acceptor counts.
The compound has 7 rotatable bond counts.
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