(3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate

C15H11Cl2N3O6S — CID 67813126

IUPAC(3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1
InChIInChI=1S/C15H11Cl2N3O6S/c16-9-5-11(17)13-12(6-9)18-14(19-27(13,24)25)15(21)26-7-8-2-1-3-10(4-8)20(22)23/h1-6,14,18-19H,7H2
InChIKeyCHHQJMZSSZNMLW-UHFFFAOYSA-N
MW432.24 g/mol
LogP2.67
Rot. Bonds4

About (3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate

(3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate (PubChem CID 67813126) has the molecular formula C15H11Cl2N3O6S and a molecular weight of 432.24 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate
PubChem CID67813126
Molecular FormulaC15H11Cl2N3O6S
Molecular Weight432.24 g/mol
Exact Mass430.97
IUPAC Name(3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1
InChIInChI=1S/C15H11Cl2N3O6S/c16-9-5-11(17)13-12(6-9)18-14(19-27(13,24)25)15(21)26-7-8-2-1-3-10(4-8)20(22)23/h1-6,14,18-19H,7H2
InChIKeyCHHQJMZSSZNMLW-UHFFFAOYSA-N
XLogP2.67
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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CID 4165580
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CID 68663468
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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate (CID 67813126) is (3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate is O=C(OCc1cccc([N+](=O)[O-])c1)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1.
What is the InChIKey of (3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
The InChIKey is CHHQJMZSSZNMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O6S/c16-9-5-11(17)13-12(6-9)18-14(19-27(13,24)25)15(21)26-7-8-2-1-3-10(4-8)20(22)23/h1-6,14,18-19H,7H2.
What are the key properties of (3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
(3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate has a molecular weight of 432.24 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate is sourced from PubChem (CID 67813126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).