7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

C16H14N2O6 — CID 547795

IUPAC7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCOCCOc1cc([N+](=O)[O-])cc2c1C(=O)Nc1ccccc1O2
InChIInChI=1S/C16H14N2O6/c1-22-6-7-23-13-8-10(18(20)21)9-14-15(13)16(19)17-11-4-2-3-5-12(11)24-14/h2-5,8-9H,6-7H2,1H3,(H,17,19)
InChIKeyRHPLLJLNVNFEHK-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.98
Rot. Bonds5

About 7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 547795) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID547795
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCOCCOc1cc([N+](=O)[O-])cc2c1C(=O)Nc1ccccc1O2
InChIInChI=1S/C16H14N2O6/c1-22-6-7-23-13-8-10(18(20)21)9-14-15(13)16(19)17-11-4-2-3-5-12(11)24-14/h2-5,8-9H,6-7H2,1H3,(H,17,19)
InChIKeyRHPLLJLNVNFEHK-UHFFFAOYSA-N
XLogP2.98
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 547795) is 7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is COCCOc1cc([N+](=O)[O-])cc2c1C(=O)Nc1ccccc1O2.
What is the InChIKey of 7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is RHPLLJLNVNFEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-22-6-7-23-13-8-10(18(20)21)9-14-15(13)16(19)17-11-4-2-3-5-12(11)24-14/h2-5,8-9H,6-7H2,1H3,(H,17,19).
What are the key properties of 7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 330.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 547795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).