6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C14H9Cl2N3O5S — CID 68663468

IUPAC6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl2N3O5S/c15-9-5-11(16)13-12(6-9)17-14(20)18(25(13,23)24)7-8-2-1-3-10(4-8)19(21)22/h1-6H,7H2,(H,17,20)
InChIKeyKVSOCSDEOFBNDE-UHFFFAOYSA-N
MW402.22 g/mol
LogP3.64
Rot. Bonds3

About 6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 68663468) has the molecular formula C14H9Cl2N3O5S and a molecular weight of 402.22 g/mol. Its IUPAC name is 6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID68663468
Molecular FormulaC14H9Cl2N3O5S
Molecular Weight402.22 g/mol
Exact Mass400.96
IUPAC Name6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl2N3O5S/c15-9-5-11(16)13-12(6-9)17-14(20)18(25(13,23)24)7-8-2-1-3-10(4-8)19(21)22/h1-6H,7H2,(H,17,20)
InChIKeyKVSOCSDEOFBNDE-UHFFFAOYSA-N
XLogP3.64
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(2-bromophenyl)methyl]-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 68662906
(3-nitrophenyl)methyl 6,8-dichloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate
CID 67813126
4,6-dichloro-1-[(3-nitrophenyl)methyl]indole
CID 103428182
2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2138494
(3R)-4,6-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 1421987
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
N-(2,4-dichlorophenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 18582715
3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
CID 125114610
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367
4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one
CID 68662792

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 68663468) is 6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is KVSOCSDEOFBNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O5S/c15-9-5-11(16)13-12(6-9)17-14(20)18(25(13,23)24)7-8-2-1-3-10(4-8)19(21)22/h1-6H,7H2,(H,17,20).
What are the key properties of 6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 402.22 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-[(3-nitrophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 68663468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).