3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C7H4ClN3O4S — CID 97180591

IUPAC3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(Cl)N2
InChIInChI=1S/C7H4ClN3O4S/c8-7-9-5-2-1-4(11(12)13)3-6(5)16(14,15)10-7/h1-3H,(H,9,10)
InChIKeyWNSZRAMJIPQQBJ-UHFFFAOYSA-N
MW261.65 g/mol
LogP1.30
Rot. Bonds1

About 3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 97180591) has the molecular formula C7H4ClN3O4S and a molecular weight of 261.65 g/mol. Its IUPAC name is 3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID97180591
Molecular FormulaC7H4ClN3O4S
Molecular Weight261.65 g/mol
Exact Mass260.96
IUPAC Name3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(Cl)N2
InChIInChI=1S/C7H4ClN3O4S/c8-7-9-5-2-1-4(11(12)13)3-6(5)16(14,15)10-7/h1-3H,(H,9,10)
InChIKeyWNSZRAMJIPQQBJ-UHFFFAOYSA-N
XLogP1.30
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.65
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 22324033
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
3-(3-nitrophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3624238
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
2-(2-chloroethyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 70237924
2-chloro-6-nitro-3H-indole
CID 125415200
6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one
CID 135446978
3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 2841116
4-chloro-4-methyl-6-nitro-1H-quinazoline
CID 163433391
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
potassium 2-chloro-4-nitrophenol
CID 71150199
4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one
CID 66486822

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 97180591) is 3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(Cl)N2.
What is the InChIKey of 3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is WNSZRAMJIPQQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O4S/c8-7-9-5-2-1-4(11(12)13)3-6(5)16(14,15)10-7/h1-3H,(H,9,10).
What are the key properties of 3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 261.65 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 97180591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).