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

C18H16N2O — CID 43165255

IUPAC2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)CCCc2ccccc21
InChIInChI=1S/C18H16N2O/c19-12-15-7-1-2-8-16(15)13-20-17-10-4-3-6-14(17)9-5-11-18(20)21/h1-4,6-8,10H,5,9,11,13H2
InChIKeyHSRAKNFGYMXUIF-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.43
Rot. Bonds2

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

2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile (PubChem CID 43165255) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
PubChem CID43165255
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)CCCc2ccccc21
InChIInChI=1S/C18H16N2O/c19-12-15-7-1-2-8-16(15)13-20-17-10-4-3-6-14(17)9-5-11-18(20)21/h1-4,6-8,10H,5,9,11,13H2
InChIKeyHSRAKNFGYMXUIF-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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Related Compounds

1-[(2-aminophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 43342817
4-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
CID 43342829
2-[(2-oxo-3,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 62875457
2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile
CID 4563092
2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 118182749
1-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 1474972
2-[(2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 2205069
2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
1-[(3-chlorophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 1474985
2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile
CID 82338216
sodium 2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate
CID 143402050
1-[(2S)-2-aminopropyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 103934798

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile (CID 43165255) is 2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)CCCc2ccccc21.
What is the InChIKey of 2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile?
The InChIKey is HSRAKNFGYMXUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c19-12-15-7-1-2-8-16(15)13-20-17-10-4-3-6-14(17)9-5-11-18(20)21/h1-4,6-8,10H,5,9,11,13H2.
What are the key properties of 2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile?
2-[(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 2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 43165255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).