4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile

C18H16N2O — CID 43342829

IUPAC4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)CCCc3ccccc32)cc1
InChIInChI=1S/C18H16N2O/c19-12-14-8-10-15(11-9-14)13-20-17-6-2-1-4-16(17)5-3-7-18(20)21/h1-2,4,6,8-11H,3,5,7,13H2
InChIKeyPMURZKBTULZCEE-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.43
Rot. Bonds2

About 4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile

4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile (PubChem CID 43342829) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
PubChem CID43342829
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)CCCc3ccccc32)cc1
InChIInChI=1S/C18H16N2O/c19-12-14-8-10-15(11-9-14)13-20-17-6-2-1-4-16(17)5-3-7-18(20)21/h1-2,4,6,8-11H,3,5,7,13H2
InChIKeyPMURZKBTULZCEE-UHFFFAOYSA-N
XLogP3.43
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile (CID 43342829) is 4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2C(=O)CCCc3ccccc32)cc1.
What is the InChIKey of 4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile?
The InChIKey is PMURZKBTULZCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c19-12-14-8-10-15(11-9-14)13-20-17-6-2-1-4-16(17)5-3-7-18(20)21/h1-2,4,6,8-11H,3,5,7,13H2.
What are the key properties of 4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile?
4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 43342829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).