7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C10H8N2O2S — CID 82493989

IUPAC7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(N=C=S)cc2N1
InChIInChI=1S/C10H8N2O2S/c13-10-3-4-14-9-2-1-7(11-6-15)5-8(9)12-10/h1-2,5H,3-4H2,(H,12,13)
InChIKeyNOQUGPKTCJSLAQ-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.14
Rot. Bonds1

About 7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82493989) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82493989
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(N=C=S)cc2N1
InChIInChI=1S/C10H8N2O2S/c13-10-3-4-14-9-2-1-7(11-6-15)5-8(9)12-10/h1-2,5H,3-4H2,(H,12,13)
InChIKeyNOQUGPKTCJSLAQ-UHFFFAOYSA-N
XLogP2.14
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82473509
7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82483858
7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231376
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid
CID 82476602
7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82484573
8-methoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351253
4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carbonitrile
CID 84661392
7-[amino(cyclopentyl)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82500531
3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82498920
5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
CID 82501267

Frequently Asked Questions

What is the IUPAC name of 7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82493989) is 7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1CCOc2ccc(N=C=S)cc2N1.
What is the InChIKey of 7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is NOQUGPKTCJSLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c13-10-3-4-14-9-2-1-7(11-6-15)5-8(9)12-10/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 220.25 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82493989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).