CAS
955288-40-1 Purity
96%
955288-40-1 Purity
96%
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1,3-Cyclohexadiene-1-carbonitrile,3-acetyl-4-hydroxy-(9ci)
CAS
95529-19-4
Catalog Number
ACM95529194
Category
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- Synthetic Use
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What is the molecular formula of 1,3-Cyclohexadiene-1-carbonitrile,3-acetyl-4-hydroxy-(9ci)?
The molecular formula is C9H9NO2.
When was the structure created and last modified?
The structure was created on February 8, 2007, and last modified on December 30, 2023.
What is the IUPAC name of the compound?
The IUPAC name is 3-acetyl-4-hydroxycyclohexa-1,3-diene-1-carbonitrile.
What is the InChI of the compound?
The InChI is InChI=1S/C9H9NO2/c1-6(11)8-4-7(5-10)2-3-9(8)12/h4,12H,2-3H2,1H3.
What is the InChIKey of the compound?
The InChIKey is VHCMINBGKYEHSU-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is CC(=O)C1=C(CCC(=C1)C#N)O.
How many hydrogen bond donor counts are there in the compound?
There is 1 hydrogen bond donor count.
What is the topological polar surface area of the compound?
The topological polar surface area is 61.1 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the molecular weight of the compound?
The molecular weight is 163.17 g/mol.
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