1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide

C12H5N5O10S — CID 3110883

IUPAC1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1)S(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N2
InChIInChI=1S/C12H5N5O10S/c18-14(19)5-1-7(16(22)23)11-9(3-5)28(26,27)10-4-6(15(20)21)2-8(17(24)25)12(10)13-11/h1-4,13H
InChIKeyVPZVHMFYDGAXEW-UHFFFAOYSA-N
MW411.26 g/mol
LogP2.21
Rot. Bonds4

About 1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide

1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide (PubChem CID 3110883) has the molecular formula C12H5N5O10S and a molecular weight of 411.26 g/mol. Its IUPAC name is 1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide.

Molecular Properties

Compound Name1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide
PubChem CID3110883
Molecular FormulaC12H5N5O10S
Molecular Weight411.26 g/mol
Exact Mass410.98
IUPAC Name1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1)S(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N2
InChIInChI=1S/C12H5N5O10S/c18-14(19)5-1-7(16(22)23)11-9(3-5)28(26,27)10-4-6(15(20)21)2-8(17(24)25)12(10)13-11/h1-4,13H
InChIKeyVPZVHMFYDGAXEW-UHFFFAOYSA-N
XLogP2.21
TPSA218.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

C.I. Acid Orange 3
CID 5284435
5-((2,4-Dinitrophenyl)amino)-2-(phenylamino)benzenesulfonic acid
CID 3344848
1,3-Dinitro-7-fluorophenothiazine
CID 16655533
7-fluoro-1-nitro-10H-phenothiazine
CID 53919988
3,7-dinitro-10H-phenothiazine
CID 4371797
1,3-Dinitrophenothiazine
CID 12537509
C18H13N4NaO7S
CID 101593277
8-fluoro-1-nitro-10H-phenothiazine
CID 134916042
8-fluoro-1,3-dinitro-10H-phenothiazine
CID 134916105
Benzenesulfonic acid, 2-(2,4,6-trinitroanilino)-
CID 171384052
Benzenesulfonic acid, 3-(2,4,6-trinitroanilino)-
CID 171384828
Dinitrophenothiazine
CID 20214774

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide?
The IUPAC name of 1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide (CID 3110883) is 1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide.
What is the SMILES notation for 1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide?
The canonical SMILES for 1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide is O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1)S(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N2.
What is the InChIKey of 1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide?
The InChIKey is VPZVHMFYDGAXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N5O10S/c18-14(19)5-1-7(16(22)23)11-9(3-5)28(26,27)10-4-6(15(20)21)2-8(17(24)25)12(10)13-11/h1-4,13H.
What are the key properties of 1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide?
1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide has a molecular weight of 411.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetranitro-10H-phenothiazine 5,5-dioxide is sourced from PubChem (CID 3110883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).