4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one

C11H12N2O4 — CID 121378947

IUPAC4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCN1CCOc2c(cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H12N2O4/c1-2-12-6-7-17-10-8(11(12)14)4-3-5-9(10)13(15)16/h3-5H,2,6-7H2,1H3
InChIKeyFRIKKXYPBPQCJJ-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.45
Rot. Bonds2

About 4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one

4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 121378947) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID121378947
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCN1CCOc2c(cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H12N2O4/c1-2-12-6-7-17-10-8(11(12)14)4-3-5-9(10)13(15)16/h3-5H,2,6-7H2,1H3
InChIKeyFRIKKXYPBPQCJJ-UHFFFAOYSA-N
XLogP1.45
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-8-nitro-5,6-dihydroimidazo[1,5-d][1,4]benzoxazepine
CID 139581218
(E)-N-methoxy-8-nitro-2,3-dihydrochromen-4-imine
CID 177390082
2-[(8-nitro-2,3-dihydrochromen-4-ylidene)amino]guanidine
CID 74558917
2-ethyl-5-hydroxy-3,4-dihydroisoquinolin-1-one
CID 71778155
4-[[4-[2-(8-nitro-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 67694198
2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione
CID 747319
8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 46907963
methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679065
7-nitrospiro[1-benzofuran-2,1'-cyclopropane]-3-one
CID 12925987
(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 139581336
(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
CID 174356582
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 121378947) is 4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one is CCN1CCOc2c(cccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FRIKKXYPBPQCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-12-6-7-17-10-8(11(12)14)4-3-5-9(10)13(15)16/h3-5H,2,6-7H2,1H3.
What are the key properties of 4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 236.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 121378947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).