4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one

C8H8N4O4S — CID 5377428

IUPAC4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2c(NN)cc([N+](=O)[O-])cc2S1=O
InChIInChI=1S/C8H8N4O4S/c1-11-8(13)7-5(10-9)2-4(12(14)15)3-6(7)17(11)16/h2-3,10H,9H2,1H3
InChIKeyVOAUQLSJSUDBBA-UHFFFAOYSA-N
MW256.24 g/mol
LogP-0.01
Rot. Bonds2

About 4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one

4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one (PubChem CID 5377428) has the molecular formula C8H8N4O4S and a molecular weight of 256.24 g/mol. Its IUPAC name is 4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
PubChem CID5377428
Molecular FormulaC8H8N4O4S
Molecular Weight256.24 g/mol
Exact Mass256.03
IUPAC Name4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
SMILESCN1C(=O)c2c(NN)cc([N+](=O)[O-])cc2S1=O
InChIInChI=1S/C8H8N4O4S/c1-11-8(13)7-5(10-9)2-4(12(14)15)3-6(7)17(11)16/h2-3,10H,9H2,1H3
InChIKeyVOAUQLSJSUDBBA-UHFFFAOYSA-N
XLogP-0.01
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

2-Benzyl-4,6-dinitro-1,2-benzothiazol-3-one
CID 4652205
2-methyl-4-[2-(1-methylethylidene)hydrazino]-6-nitro-1H-1,2-benzisothiazole-1,3(2H)-dione
CID 5378449
4,6-bisnitro-1,2-benzisothiazol-3(2H)-one 1-oxide
CID 6251866
1,2-Benzisothiazol-3(2H)-one, 4,6-dinitro-2-(phenylmethyl)-, 1-oxide
CID 6091464
2-Benzyl-4-hydrazinyl-6-nitro-1-oxo-1,2-benzothiazol-3-one
CID 5785910
2-Methyl-4,6-dinitro-2-hydrobenzo[d]isothiazol-3-one
CID 4688459
4-Amino-2-methyl-6-nitro-1,2-benzisothiazol-3(2H)-one
CID 601796
4-Amino-6-nitro-benzo[d]isothiazol-3-one
CID 611117
1,2-Benzisothiazol-3(2H)-one, 4-benzylamino-2-methyl-6-nitro-, 1-oxide
CID 5368394
4,6-dinitro-1,2-benzothiazol-3(2H)-one
CID 4266621
benzaldehyde 1-(2-methyl-6-nitro-1,3-dioxo-2,3-dihydro-1H-1,2-benzisothiazol-4-yl)hydrazone
CID 15959403
Benzo[d]isothiazol-3(2H)-one, 4,6-dinitro-, 1,1-dioxide
CID 554070

Frequently Asked Questions

What is the IUPAC name of 4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one (CID 5377428) is 4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one is CN1C(=O)c2c(NN)cc([N+](=O)[O-])cc2S1=O.
What is the InChIKey of 4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is VOAUQLSJSUDBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4S/c1-11-8(13)7-5(10-9)2-4(12(14)15)3-6(7)17(11)16/h2-3,10H,9H2,1H3.
What are the key properties of 4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one?
4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 256.24 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydrazinyl-2-methyl-6-nitro-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 5377428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).