CAS
91969-32-3 Purity
96%
91969-32-3 Purity
96%
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4-(1-Cyano-2-oxo-butyl)-benzonitrile
CAS
91973-34-1
Catalog Number
ACM91973341
Category
Other Products
Molecular Weight
198.220600 [g/mol]
Molecular Formula
C12H10N2O
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Specification
Synonyms
4-(1-CYANO-2-OXO-BUTYL)-BENZONITRILE, 91973-34-1, AGN-PC-00B8QI, CTK5H0745, 4-(1-cyano-2-oxobutyl)benzonitrile, AKOS006288139, AG-H-77601
IUPAC Name
4-(1-cyano-2-oxobutyl)benzonitrile
Canonical SMILES
CCC(=O)C(C#N)C1=CC=C(C=C1)C#N
InChI Key
DEYRHVXROOCCEO-UHFFFAOYSA-N
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of 4-(1-Cyano-2-oxo-butyl)-benzonitrile?
The molecular formula is C12H10N2O.
What is the molecular weight of 4-(1-Cyano-2-oxo-butyl)-benzonitrile?
The molecular weight is 198.22 g/mol.
What is the IUPAC name of 4-(1-Cyano-2-oxo-butyl)-benzonitrile?
The IUPAC name is 4-(1-cyano-2-oxobutyl)benzonitrile.
What is the Canonical SMILES of 4-(1-Cyano-2-oxo-butyl)-benzonitrile?
The Canonical SMILES is CCC(=O)C(C#N)C1=CC=C(C=C1)C#N.
What is the InChIKey of 4-(1-Cyano-2-oxo-butyl)-benzonitrile?
The InChIKey is DEYRHVXROOCCEO-UHFFFAOYSA-N.
What is the CAS number of 4-(1-Cyano-2-oxo-butyl)-benzonitrile?
The CAS number is 91973-34-1.
How many hydrogen bond donor counts does 4-(1-Cyano-2-oxo-butyl)-benzonitrile have?
It has 0 hydrogen bond donor counts.
What is the topological polar surface area of 4-(1-Cyano-2-oxo-butyl)-benzonitrile?
The topological polar surface area is 64.6 Å2.
How many rotatable bond counts does 4-(1-Cyano-2-oxo-butyl)-benzonitrile have?
It has 3 rotatable bond counts.
Is 4-(1-Cyano-2-oxo-butyl)-benzonitrile a canonicalized compound?
Yes, the compound is canonicalized.
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