2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile

C13H12N2O3 — CID 117099989

IUPAC2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile
SMILESCC(=O)c1ccc2c(c1)N(CC#N)C(=O)CCO2
InChIInChI=1S/C13H12N2O3/c1-9(16)10-2-3-12-11(8-10)15(6-5-14)13(17)4-7-18-12/h2-3,8H,4,6-7H2,1H3
InChIKeyIOACJJQUKVAKPV-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.53
Rot. Bonds2

About 2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile

2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile (PubChem CID 117099989) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile
PubChem CID117099989
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile
SMILESCC(=O)c1ccc2c(c1)N(CC#N)C(=O)CCO2
InChIInChI=1S/C13H12N2O3/c1-9(16)10-2-3-12-11(8-10)15(6-5-14)13(17)4-7-18-12/h2-3,8H,4,6-7H2,1H3
InChIKeyIOACJJQUKVAKPV-UHFFFAOYSA-N
XLogP1.53
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100005
3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide
CID 117100010
5-(cyanomethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxylic acid
CID 117100107
2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 82019497
7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100035
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
CID 82309966
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82309965
5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 153359991
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanenitrile
CID 82474347
2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82025451
4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile
CID 96695195

Frequently Asked Questions

What is the IUPAC name of 2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile?
The IUPAC name of 2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile (CID 117099989) is 2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile.
What is the SMILES notation for 2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile?
The canonical SMILES for 2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile is CC(=O)c1ccc2c(c1)N(CC#N)C(=O)CCO2.
What is the InChIKey of 2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile?
The InChIKey is IOACJJQUKVAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9(16)10-2-3-12-11(8-10)15(6-5-14)13(17)4-7-18-12/h2-3,8H,4,6-7H2,1H3.
What are the key properties of 2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile?
2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile has a molecular weight of 244.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetonitrile is sourced from PubChem (CID 117099989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).