(2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate

C15H12N4O5S — CID 59874244

IUPAC(2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate
SMILESCc1ccc2nnn(S(=O)Oc3cc([N+](=O)[O-])ccc3C)c(=O)c2c1
InChIInChI=1S/C15H12N4O5S/c1-9-3-6-13-12(7-9)15(20)18(17-16-13)25(23)24-14-8-11(19(21)22)5-4-10(14)2/h3-8H,1-2H3
InChIKeySJGNJJCRAZAWNL-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.82
Rot. Bonds4

About (2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate

(2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate (PubChem CID 59874244) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is (2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate.

Molecular Properties

Compound Name(2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate
PubChem CID59874244
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC Name(2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate
SMILESCc1ccc2nnn(S(=O)Oc3cc([N+](=O)[O-])ccc3C)c(=O)c2c1
InChIInChI=1S/C15H12N4O5S/c1-9-3-6-13-12(7-9)15(20)18(17-16-13)25(23)24-14-8-11(19(21)22)5-4-10(14)2/h3-8H,1-2H3
InChIKeySJGNJJCRAZAWNL-UHFFFAOYSA-N
XLogP1.82
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate?
The IUPAC name of (2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate (CID 59874244) is (2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate.
What is the SMILES notation for (2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate?
The canonical SMILES for (2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate is Cc1ccc2nnn(S(=O)Oc3cc([N+](=O)[O-])ccc3C)c(=O)c2c1.
What is the InChIKey of (2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate?
The InChIKey is SJGNJJCRAZAWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S/c1-9-3-6-13-12(7-9)15(20)18(17-16-13)25(23)24-14-8-11(19(21)22)5-4-10(14)2/h3-8H,1-2H3.
What are the key properties of (2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate?
(2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate has a molecular weight of 360.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-nitrophenyl) 6-methyl-4-oxo-1,2,3-benzotriazine-3-sulfinate is sourced from PubChem (CID 59874244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).