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

C12H11ClN2O2 — CID 104525972

IUPAC2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
SMILESN#CC(Cl)CN1CCOc2ccccc2C1=O
InChIInChI=1S/C12H11ClN2O2/c13-9(7-14)8-15-5-6-17-11-4-2-1-3-10(11)12(15)16/h1-4,9H,5-6,8H2
InChIKeyJYQQTSCUQWQMEF-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.65
Rot. Bonds2

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

2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile (PubChem CID 104525972) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
PubChem CID104525972
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
SMILESN#CC(Cl)CN1CCOc2ccccc2C1=O
InChIInChI=1S/C12H11ClN2O2/c13-9(7-14)8-15-5-6-17-11-4-2-1-3-10(11)12(15)16/h1-4,9H,5-6,8H2
InChIKeyJYQQTSCUQWQMEF-UHFFFAOYSA-N
XLogP1.65
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525289
4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526948
4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526946
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525253
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526932
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525333
4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525329
4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526112
4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422903
4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422832

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile?
The IUPAC name of 2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile (CID 104525972) is 2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile.
What is the SMILES notation for 2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile?
The canonical SMILES for 2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile is N#CC(Cl)CN1CCOc2ccccc2C1=O.
What is the InChIKey of 2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile?
The InChIKey is JYQQTSCUQWQMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-9(7-14)8-15-5-6-17-11-4-2-1-3-10(11)12(15)16/h1-4,9H,5-6,8H2.
What are the key properties of 2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile?
2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile has a molecular weight of 250.69 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile is sourced from PubChem (CID 104525972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).