5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C10H11N3O5S — CID 91566919

IUPAC5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCc1ccc(CN2C=C(O)NS2(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O5S/c1-7-2-3-8(4-9(7)13(15)16)5-12-6-10(14)11-19(12,17)18/h2-4,6,11,14H,5H2,1H3
InChIKeyCMCGVHQLPITIMI-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.91
Rot. Bonds3

About 5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91566919) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is 5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91566919
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCc1ccc(CN2C=C(O)NS2(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O5S/c1-7-2-3-8(4-9(7)13(15)16)5-12-6-10(14)11-19(12,17)18/h2-4,6,11,14H,5H2,1H3
InChIKeyCMCGVHQLPITIMI-UHFFFAOYSA-N
XLogP0.91
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
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

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CID 102248981
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1-[(4-methyl-3-nitrophenyl)methyl]indol-5-ol
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N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
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4-methyl-3-nitrophenol
CID 16271
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methyl-methylidene-[(4-methyl-3-nitrophenyl)methyl]-λ4-sulfane
CID 148599913
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane
CID 161039553
(4-methyl-3-nitrophenyl)boronic acid
CID 2773515

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91566919) is 5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is Cc1ccc(CN2C=C(O)NS2(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is CMCGVHQLPITIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c1-7-2-3-8(4-9(7)13(15)16)5-12-6-10(14)11-19(12,17)18/h2-4,6,11,14H,5H2,1H3.
What are the key properties of 5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 285.28 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-3-nitrophenyl)methyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91566919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).