8-fluoro-1,3-dinitro-10H-phenothiazine

C12H6FN3O4S — CID 134916105

IUPAC8-fluoro-1,3-dinitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1cc(F)ccc1S2
InChIInChI=1S/C12H6FN3O4S/c13-6-1-2-10-8(3-6)14-12-9(16(19)20)4-7(15(17)18)5-11(12)21-10/h1-5,14H
InChIKeyZQRWAXIBIYCJMI-UHFFFAOYSA-N
MW307.26 g/mol
LogP3.85
Rot. Bonds2

About 8-fluoro-1,3-dinitro-10H-phenothiazine

8-fluoro-1,3-dinitro-10H-phenothiazine (PubChem CID 134916105) has the molecular formula C12H6FN3O4S and a molecular weight of 307.26 g/mol. Its IUPAC name is 8-fluoro-1,3-dinitro-10H-phenothiazine.

Molecular Properties

Compound Name8-fluoro-1,3-dinitro-10H-phenothiazine
PubChem CID134916105
Molecular FormulaC12H6FN3O4S
Molecular Weight307.26 g/mol
Exact Mass307.01
IUPAC Name8-fluoro-1,3-dinitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1cc(F)ccc1S2
InChIInChI=1S/C12H6FN3O4S/c13-6-1-2-10-8(3-6)14-12-9(16(19)20)4-7(15(17)18)5-11(12)21-10/h1-5,14H
InChIKeyZQRWAXIBIYCJMI-UHFFFAOYSA-N
XLogP3.85
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-Nitro-10H-phenothiazine
CID 3838042
3-iodo-7-nitro-10H-phenothiazine
CID 70686556
1,3,4-Trifluoro-2-nitrophenothiazine
CID 385372
1,3-Dinitro-7-fluorophenothiazine
CID 16655533
7-fluoro-1-nitro-10H-phenothiazine
CID 53919988
1,3,7,9-Tetranitro-10H-phenothiazine 5,5-dioxide
CID 3110883
3,7-dinitro-10H-phenothiazine
CID 4371797
1,3-Dinitrophenothiazine
CID 12537509
8-fluoro-1-nitro-10H-phenothiazine
CID 134916042
9-Chloro-1,3-dinitro-10H-phenothiazine
CID 12678669
1,3-Dinitro-7-bromophenothiazine
CID 129657464
1,3-Dinitro-7-chlorophenothiazine
CID 129657488

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1,3-dinitro-10H-phenothiazine?
The IUPAC name of 8-fluoro-1,3-dinitro-10H-phenothiazine (CID 134916105) is 8-fluoro-1,3-dinitro-10H-phenothiazine.
What is the SMILES notation for 8-fluoro-1,3-dinitro-10H-phenothiazine?
The canonical SMILES for 8-fluoro-1,3-dinitro-10H-phenothiazine is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1cc(F)ccc1S2.
What is the InChIKey of 8-fluoro-1,3-dinitro-10H-phenothiazine?
The InChIKey is ZQRWAXIBIYCJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN3O4S/c13-6-1-2-10-8(3-6)14-12-9(16(19)20)4-7(15(17)18)5-11(12)21-10/h1-5,14H.
What are the key properties of 8-fluoro-1,3-dinitro-10H-phenothiazine?
8-fluoro-1,3-dinitro-10H-phenothiazine has a molecular weight of 307.26 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1,3-dinitro-10H-phenothiazine is sourced from PubChem (CID 134916105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).