4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one

C10H10N2O4 — CID 175121181

IUPAC4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
SMILESCN1Cc2ccc([N+](=O)[O-])cc2OCC1=O
InChIInChI=1S/C10H10N2O4/c1-11-5-7-2-3-8(12(14)15)4-9(7)16-6-10(11)13/h2-4H,5-6H2,1H3
InChIKeyLMKJEQMPFULEFW-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.95
Rot. Bonds1

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

4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one (PubChem CID 175121181) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
PubChem CID175121181
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
SMILESCN1Cc2ccc([N+](=O)[O-])cc2OCC1=O
InChIInChI=1S/C10H10N2O4/c1-11-5-7-2-3-8(12(14)15)4-9(7)16-6-10(11)13/h2-4H,5-6H2,1H3
InChIKeyLMKJEQMPFULEFW-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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

3-methyl-6-nitro-1,4-dihydroquinazolin-2-one
CID 57415942
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 67263378
11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 11011050
2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
CID 71520775
7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
CID 712158
3,6-dinitro-9H-xanthene
CID 23462424
2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142713
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one (CID 175121181) is 4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one is CN1Cc2ccc([N+](=O)[O-])cc2OCC1=O.
What is the InChIKey of 4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one?
The InChIKey is LMKJEQMPFULEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-11-5-7-2-3-8(12(14)15)4-9(7)16-6-10(11)13/h2-4H,5-6H2,1H3.
What are the key properties of 4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one?
4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one has a molecular weight of 222.20 g/mol, XLogP of 0.95, 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-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 175121181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).