3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile

C13H14N2O2 — CID 82474347

IUPAC3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile
SMILESCN1C(=O)CCOc2ccc(CCC#N)cc21
InChIInChI=1S/C13H14N2O2/c1-15-11-9-10(3-2-7-14)4-5-12(11)17-8-6-13(15)16/h4-5,9H,2-3,6,8H2,1H3
InChIKeyTUSRGRJOULOAIG-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.89
Rot. Bonds2

About 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile

3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile (PubChem CID 82474347) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile
PubChem CID82474347
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile
SMILESCN1C(=O)CCOc2ccc(CCC#N)cc21
InChIInChI=1S/C13H14N2O2/c1-15-11-9-10(3-2-7-14)4-5-12(11)17-8-6-13(15)16/h4-5,9H,2-3,6,8H2,1H3
InChIKeyTUSRGRJOULOAIG-UHFFFAOYSA-N
XLogP1.89
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648301
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82232417
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanenitrile
CID 82471110
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-(2-methylpropyl)acetamide
CID 110770822
4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
CID 115231717
N-cyclohexyl-2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)acetamide
CID 110770827
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-pentylacetamide
CID 110770862
1-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775263
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82496313
N,N-diethyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
CID 110759162
7-(1-amino-2-hydroxypropan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82480880

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile?
The IUPAC name of 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile (CID 82474347) is 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile.
What is the SMILES notation for 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile?
The canonical SMILES for 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile is CN1C(=O)CCOc2ccc(CCC#N)cc21.
What is the InChIKey of 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile?
The InChIKey is TUSRGRJOULOAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-11-9-10(3-2-7-14)4-5-12(11)17-8-6-13(15)16/h4-5,9H,2-3,6,8H2,1H3.
What are the key properties of 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile?
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile has a molecular weight of 230.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile is sourced from PubChem (CID 82474347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).