3-nitro-10H-phenothiazine

C12H8N2O2S — CID 3838042

IUPAC3-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2
InChIInChI=1S/C12H8N2O2S/c15-14(16)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13-10/h1-7,13H
InChIKeyCLXYGCPNHLXLPD-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.80
Rot. Bonds1

About 3-nitro-10H-phenothiazine

3-nitro-10H-phenothiazine (PubChem CID 3838042) has the molecular formula C12H8N2O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 3-nitro-10H-phenothiazine.

Molecular Properties

Compound Name3-nitro-10H-phenothiazine
PubChem CID3838042
Molecular FormulaC12H8N2O2S
Molecular Weight244.28 g/mol
Exact Mass244.03
IUPAC Name3-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2
InChIInChI=1S/C12H8N2O2S/c15-14(16)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13-10/h1-7,13H
InChIKeyCLXYGCPNHLXLPD-UHFFFAOYSA-N
XLogP3.80
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.80
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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Related Compounds

Phenothiazine
CID 7108
10H-Phenothiazine, 2-(methylthio)-
CID 82096
Leucomethylene blue
CID 164695
10-Methyl-3-phenothiazinamine
CID 717880
7-Nitro-2-(trifluoromethyl)-10H-phenothiazine
CID 4677573
3-iodo-7-nitro-10H-phenothiazine
CID 70686556
3-bromo-7-nitro-10H-phenothiazine
CID 70692879
Trx0237
CID 23651551
10H-Phenothiazine-3,7-diamine, N3,N3,N7,N7-tetramethyl-, hydrochloride (1:2)
CID 70509067
Vjb8H6zxn3
CID 70686559
7-Nitro-2H-benzo[b][1,4]thiazin-3(4H)-one
CID 370121
1,3-Dinitro-7-fluorophenothiazine
CID 16655533

Frequently Asked Questions

What is the IUPAC name of 3-nitro-10H-phenothiazine?
The IUPAC name of 3-nitro-10H-phenothiazine (CID 3838042) is 3-nitro-10H-phenothiazine.
What is the SMILES notation for 3-nitro-10H-phenothiazine?
The canonical SMILES for 3-nitro-10H-phenothiazine is O=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2.
What is the InChIKey of 3-nitro-10H-phenothiazine?
The InChIKey is CLXYGCPNHLXLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S/c15-14(16)8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13-10/h1-7,13H.
What are the key properties of 3-nitro-10H-phenothiazine?
3-nitro-10H-phenothiazine has a molecular weight of 244.28 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-10H-phenothiazine is sourced from PubChem (CID 3838042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).