9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

C17H16N2O4S — CID 5297527

IUPAC9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCCCCSc1cc2c(c([N+](=O)[O-])c1)C(=O)Nc1ccccc1O2
InChIInChI=1S/C17H16N2O4S/c1-2-3-8-24-11-9-13(19(21)22)16-15(10-11)23-14-7-5-4-6-12(14)18-17(16)20/h4-7,9-10H,2-3,8H2,1H3,(H,18,20)
InChIKeyYUNYSIVHRIYKEC-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.84
Rot. Bonds5

About 9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one

9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 5297527) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID5297527
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCCCCSc1cc2c(c([N+](=O)[O-])c1)C(=O)Nc1ccccc1O2
InChIInChI=1S/C17H16N2O4S/c1-2-3-8-24-11-9-13(19(21)22)16-15(10-11)23-14-7-5-4-6-12(14)18-17(16)20/h4-7,9-10H,2-3,8H2,1H3,(H,18,20)
InChIKeyYUNYSIVHRIYKEC-UHFFFAOYSA-N
XLogP4.84
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 5297527) is 9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is CCCCSc1cc2c(c([N+](=O)[O-])c1)C(=O)Nc1ccccc1O2.
What is the InChIKey of 9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is YUNYSIVHRIYKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-2-3-8-24-11-9-13(19(21)22)16-15(10-11)23-14-7-5-4-6-12(14)18-17(16)20/h4-7,9-10H,2-3,8H2,1H3,(H,18,20).
What are the key properties of 9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one?
9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 344.39 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 5297527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).