5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine

C14H9ClFNO2S — CID 12756937

IUPAC5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESO=[N+]([O-])c1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2
InChIInChI=1S/C14H9ClFNO2S/c15-12-5-8-1-2-9(16)6-14(8)20-13-4-3-10(17(18)19)7-11(12)13/h1-4,6-7,12H,5H2
InChIKeyRHAOGYONDLEGPS-UHFFFAOYSA-N
MW309.75 g/mol
LogP4.72
Rot. Bonds1

About 5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine

5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 12756937) has the molecular formula C14H9ClFNO2S and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID12756937
Molecular FormulaC14H9ClFNO2S
Molecular Weight309.75 g/mol
Exact Mass309.00
IUPAC Name5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESO=[N+]([O-])c1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2
InChIInChI=1S/C14H9ClFNO2S/c15-12-5-8-1-2-9(16)6-14(8)20-13-4-3-10(17(18)19)7-11(12)13/h1-4,6-7,12H,5H2
InChIKeyRHAOGYONDLEGPS-UHFFFAOYSA-N
XLogP4.72
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine (CID 12756937) is 5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine is O=[N+]([O-])c1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2.
What is the InChIKey of 5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is RHAOGYONDLEGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO2S/c15-12-5-8-1-2-9(16)6-14(8)20-13-4-3-10(17(18)19)7-11(12)13/h1-4,6-7,12H,5H2.
What are the key properties of 5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine?
5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 309.75 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 12756937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).