7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione

C7H6N4O2S — CID 122431991

IUPAC7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione
SMILESO=[N+]([O-])c1ccc2c(c1)NNNC2=S
InChIInChI=1S/C7H6N4O2S/c12-11(13)4-1-2-5-6(3-4)8-10-9-7(5)14/h1-3,8,10H,(H,9,14)
InChIKeyQMYVTMXTTLWSGP-UHFFFAOYSA-N
MW210.22 g/mol
LogP0.70
Rot. Bonds1

About 7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione

7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione (PubChem CID 122431991) has the molecular formula C7H6N4O2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione.

Molecular Properties

Compound Name7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione
PubChem CID122431991
Molecular FormulaC7H6N4O2S
Molecular Weight210.22 g/mol
Exact Mass210.02
IUPAC Name7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione
SMILESO=[N+]([O-])c1ccc2c(c1)NNNC2=S
InChIInChI=1S/C7H6N4O2S/c12-11(13)4-1-2-5-6(3-4)8-10-9-7(5)14/h1-3,8,10H,(H,9,14)
InChIKeyQMYVTMXTTLWSGP-UHFFFAOYSA-N
XLogP0.70
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 50.70
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione?
The IUPAC name of 7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione (CID 122431991) is 7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione.
What is the SMILES notation for 7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione?
The canonical SMILES for 7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione is O=[N+]([O-])c1ccc2c(c1)NNNC2=S.
What is the InChIKey of 7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione?
The InChIKey is QMYVTMXTTLWSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2S/c12-11(13)4-1-2-5-6(3-4)8-10-9-7(5)14/h1-3,8,10H,(H,9,14).
What are the key properties of 7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione?
7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione has a molecular weight of 210.22 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3-dihydro-1H-1,2,3-benzotriazine-4-thione is sourced from PubChem (CID 122431991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).