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

C9H8N2O3 — CID 118281440

IUPAC7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=Nc1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C9H8N2O3/c12-9-7-5-6(11-13)1-2-8(7)14-4-3-10-9/h1-2,5H,3-4H2,(H,10,12)
InChIKeyBDSLQFHFYSOMCA-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.21
Rot. Bonds1

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

7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 118281440) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID118281440
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=Nc1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C9H8N2O3/c12-9-7-5-6(11-13)1-2-8(7)14-4-3-10-9/h1-2,5H,3-4H2,(H,10,12)
InChIKeyBDSLQFHFYSOMCA-UHFFFAOYSA-N
XLogP1.21
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 59548550
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526671
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-(oxetan-3-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 175865298
7-(pyrimidin-5-ylamino)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 175865266
8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 59403478
2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide
CID 166415004
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 83853247

Frequently Asked Questions

What is the IUPAC name of 7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 118281440) is 7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=Nc1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is BDSLQFHFYSOMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c12-9-7-5-6(11-13)1-2-8(7)14-4-3-10-9/h1-2,5H,3-4H2,(H,10,12).
What are the key properties of 7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 192.17 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 118281440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).