7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one

C9H8N2O4 — CID 712158

IUPAC7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C9H8N2O4/c12-9-5-15-8-2-1-7(11(13)14)3-6(8)4-10-9/h1-3H,4-5H2,(H,10,12)
InChIKeyGPWQCPJNIXBZCX-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.60
Rot. Bonds1

About 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one

7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one (PubChem CID 712158) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
PubChem CID712158
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc([N+](=O)[O-])cc2CN1
InChIInChI=1S/C9H8N2O4/c12-9-5-15-8-2-1-7(11(13)14)3-6(8)4-10-9/h1-3H,4-5H2,(H,10,12)
InChIKeyGPWQCPJNIXBZCX-UHFFFAOYSA-N
XLogP0.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.60
H-Bond Donors ≤ 51
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

4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
CID 175121181
11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 11011050
ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate
CID 70051068
8,29-difluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione
CID 10098006
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
7,8,29,30-tetrafluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione
CID 10437573
8-nitro-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazole
CID 90767360
1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one
CID 67264026
3-methyl-7-nitro-2,5-dihydro-1H-1-benzazepine
CID 102287114
N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615772
1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
CID 170748618
6-nitro-2-phenyl-4H-1,3-benzodioxine
CID 45117140

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one?
The IUPAC name of 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one (CID 712158) is 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one is O=C1COc2ccc([N+](=O)[O-])cc2CN1.
What is the InChIKey of 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one?
The InChIKey is GPWQCPJNIXBZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-9-5-15-8-2-1-7(11(13)14)3-6(8)4-10-9/h1-3H,4-5H2,(H,10,12).
What are the key properties of 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one?
7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one has a molecular weight of 208.17 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4,5-dihydro-1,4-benzoxazepin-3-one is sourced from PubChem (CID 712158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).