5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one

C9H6N4O4S — CID 10754201

IUPAC5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one
SMILESNc1nc(=O)n(C(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C9H6N4O4S/c10-8-11-9(15)12(18-8)7(14)5-3-1-2-4-6(5)13(16)17/h1-4H,(H2,10,11,15)
InChIKeyRHCMTTDXYAVGDV-UHFFFAOYSA-N
MW266.24 g/mol
LogP0.48
Rot. Bonds2

About 5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one

5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one (PubChem CID 10754201) has the molecular formula C9H6N4O4S and a molecular weight of 266.24 g/mol. Its IUPAC name is 5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one.

Molecular Properties

Compound Name5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one
PubChem CID10754201
Molecular FormulaC9H6N4O4S
Molecular Weight266.24 g/mol
Exact Mass266.01
IUPAC Name5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one
SMILESNc1nc(=O)n(C(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C9H6N4O4S/c10-8-11-9(15)12(18-8)7(14)5-3-1-2-4-6(5)13(16)17/h1-4H,(H2,10,11,15)
InChIKeyRHCMTTDXYAVGDV-UHFFFAOYSA-N
XLogP0.48
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
1-(2-nitrobenzoyl)piperidine-2,6-dione
CID 11108124
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
benzene;2-nitrobenzoic acid
CID 19891435
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone
CID 61234044
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
CID 11580100
bis(2-nitrobenzoic acid);pyrimidin-2-amine
CID 87271510
(3-methylpyrazol-1-yl)-(2-nitrophenyl)methanone
CID 969165
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one?
The IUPAC name of 5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one (CID 10754201) is 5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one.
What is the SMILES notation for 5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one?
The canonical SMILES for 5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one is Nc1nc(=O)n(C(=O)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one?
The InChIKey is RHCMTTDXYAVGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4S/c10-8-11-9(15)12(18-8)7(14)5-3-1-2-4-6(5)13(16)17/h1-4H,(H2,10,11,15).
What are the key properties of 5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one?
5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one has a molecular weight of 266.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-nitrobenzoyl)-1,2,4-thiadiazol-3-one is sourced from PubChem (CID 10754201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).