CAS
902836-97-9 Purity
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902836-97-9 Purity
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3-Methoxy-4-(4-piperidinyloxy)benzonitrile
CAS
902837-12-1
Catalog Number
ACM902837121
Category
Other Products
Molecular Weight
232.28
Molecular Formula
C13H16N2O2
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Specification
Synonyms
ST50407792, AC1Q482H, CTK6J5158, AG-A-61235, MCULE-3419171143, 3-methoxy-4-(4-piperidyloxy)benzenecarbonitrile, 3-Methoxy-4-(Piperidin-4-Yl-Oxy)-Benzonitrile, 3-METHOXY-4-(4-PIPERIDINYLOXY)BENZONITRILE, 3-METHOXY-4-(PIPERIDIN-4-YLOXY)BENZONITRILE, 902837-12-1
IUPAC Name
3-methoxy-4-piperidin-4-yloxybenzonitrile
Canonical SMILES
COC1=C(C=CC(=C1)C#N)OC2CCNCC2
InChI Key
IYJWLXVYDNCWEN-UHFFFAOYSA-N
Exact Mass
232.12100
H-Bond Acceptor
4
H-Bond Donor
1
What is the molecular formula of the compound with PubChem CID 24208869?
The molecular formula is C13H16N2O2.
What is the molecular weight of the compound?
The molecular weight is 232.28 g/mol.
What is the IUPAC Name of the compound?
The IUPAC Name is 3-methoxy-4-piperidin-4-yloxybenzonitrile.
What is the Canonical SMILES of the compound?
The Canonical SMILES is COC1=C(C=CC(=C1)C#N)OC2CCNCC2.
What is the InChIKey of the compound?
The InChIKey is IYJWLXVYDNCWEN-UHFFFAOYSA-N.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 1.7.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
What is the topological polar surface area of the compound?
The topological polar surface area is 54.3 Å^2.
How many rotatable bond counts does the compound have?
The compound has 3 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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