3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

C14H10N2O4 — CID 623037

IUPAC3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C14H10N2O4/c1-8-2-4-13-11(6-8)15-14(17)10-7-9(16(18)19)3-5-12(10)20-13/h2-7H,1H3,(H,15,17)
InChIKeyUAZQPUJBGXZXBM-UHFFFAOYSA-N
MW270.24 g/mol
LogP3.26
Rot. Bonds1

About 3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 623037) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID623037
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCc1ccc2c(c1)NC(=O)c1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C14H10N2O4/c1-8-2-4-13-11(6-8)15-14(17)10-7-9(16(18)19)3-5-12(10)20-13/h2-7H,1H3,(H,15,17)
InChIKeyUAZQPUJBGXZXBM-UHFFFAOYSA-N
XLogP3.26
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 623037) is 3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is Cc1ccc2c(c1)NC(=O)c1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is UAZQPUJBGXZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c1-8-2-4-13-11(6-8)15-14(17)10-7-9(16(18)19)3-5-12(10)20-13/h2-7H,1H3,(H,15,17).
What are the key properties of 3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 270.24 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 623037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).