4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one

C10H10N2O4 — CID 67263378

IUPAC4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCOc2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C10H10N2O4/c1-11-4-5-16-9-6-7(12(14)15)2-3-8(9)10(11)13/h2-3,6H,4-5H2,1H3
InChIKeyFHOAMBKDTSQMHG-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.06
Rot. Bonds1

About 4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one

4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 67263378) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID67263378
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCOc2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C10H10N2O4/c1-11-4-5-16-9-6-7(12(14)15)2-3-8(9)10(11)13/h2-3,6H,4-5H2,1H3
InChIKeyFHOAMBKDTSQMHG-UHFFFAOYSA-N
XLogP1.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.06
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

8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide
CID 44964443
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3-nitrobenzamide
CID 44963923
3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one
CID 57046327
7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853391
4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
CID 175121181
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
7-nitro-4,10-dioxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 134327645
N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 143919927
8-bromo-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 175489146

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 67263378) is 4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCOc2cc([N+](=O)[O-])ccc2C1=O.
What is the InChIKey of 4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FHOAMBKDTSQMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-11-4-5-16-9-6-7(12(14)15)2-3-8(9)10(11)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one?
4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 222.20 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 67263378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).