4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile

C14H16N2O — CID 113422827

IUPAC4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
SMILESN#CCCCN1CCCc2ccccc2C1=O
InChIInChI=1S/C14H16N2O/c15-9-3-4-10-16-11-5-7-12-6-1-2-8-13(12)14(16)17/h1-2,6,8H,3-5,7,10-11H2
InChIKeyDWWBUNRHUNYQLM-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.38
Rot. Bonds3

About 4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile

4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile (PubChem CID 113422827) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
PubChem CID113422827
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
SMILESN#CCCCN1CCCc2ccccc2C1=O
InChIInChI=1S/C14H16N2O/c15-9-3-4-10-16-11-5-7-12-6-1-2-8-13(12)14(16)17/h1-2,6,8H,3-5,7,10-11H2
InChIKeyDWWBUNRHUNYQLM-UHFFFAOYSA-N
XLogP2.38
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525195
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525226
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-[2-(2-methylpropoxy)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 106458025
2-(3-pyrrolidin-2-ylpropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526005
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-[2-(2-methylpyrazol-3-yl)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103015506
2-(2,3-dihydroxypropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422849

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile?
The IUPAC name of 4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile (CID 113422827) is 4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile.
What is the SMILES notation for 4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile?
The canonical SMILES for 4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile is N#CCCCN1CCCc2ccccc2C1=O.
What is the InChIKey of 4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile?
The InChIKey is DWWBUNRHUNYQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c15-9-3-4-10-16-11-5-7-12-6-1-2-8-13(12)14(16)17/h1-2,6,8H,3-5,7,10-11H2.
What are the key properties of 4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile?
4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile has a molecular weight of 228.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile is sourced from PubChem (CID 113422827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).