3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

C13H10N4O4S — CID 3043807

IUPAC3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESCC1=NS(=O)(=O)c2cnccc2N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O4S/c1-9-15-22(20,21)13-8-14-6-5-12(13)16(9)10-3-2-4-11(7-10)17(18)19/h2-8H,1H3
InChIKeyGPCZIVVJTHVHNL-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.25
Rot. Bonds2

About 3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide (PubChem CID 3043807) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is 3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
PubChem CID3043807
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESCC1=NS(=O)(=O)c2cnccc2N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O4S/c1-9-15-22(20,21)13-8-14-6-5-12(13)16(9)10-3-2-4-11(7-10)17(18)19/h2-8H,1H3
InChIKeyGPCZIVVJTHVHNL-UHFFFAOYSA-N
XLogP2.25
TPSA105.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide?
The IUPAC name of 3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide (CID 3043807) is 3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide.
What is the SMILES notation for 3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide?
The canonical SMILES for 3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide is CC1=NS(=O)(=O)c2cnccc2N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide?
The InChIKey is GPCZIVVJTHVHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c1-9-15-22(20,21)13-8-14-6-5-12(13)16(9)10-3-2-4-11(7-10)17(18)19/h2-8H,1H3.
What are the key properties of 3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide?
3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide has a molecular weight of 318.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-nitrophenyl)pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide is sourced from PubChem (CID 3043807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).