5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole

C11H13N3O3S — CID 57409458

IUPAC5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole
SMILESCOc1ccc([N+](=O)[O-])c(C2=NNC(C)(C)S2)c1
InChIInChI=1S/C11H13N3O3S/c1-11(2)13-12-10(18-11)8-6-7(17-3)4-5-9(8)14(15)16/h4-6,13H,1-3H3
InChIKeyMCXMBRNGPWVRNS-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.34
Rot. Bonds3

About 5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole

5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole (PubChem CID 57409458) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole.

Molecular Properties

Compound Name5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole
PubChem CID57409458
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole
SMILESCOc1ccc([N+](=O)[O-])c(C2=NNC(C)(C)S2)c1
InChIInChI=1S/C11H13N3O3S/c1-11(2)13-12-10(18-11)8-6-7(17-3)4-5-9(8)14(15)16/h4-6,13H,1-3H3
InChIKeyMCXMBRNGPWVRNS-UHFFFAOYSA-N
XLogP2.34
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione
CID 14699120
ethane;5-methoxy-2-nitrophenol
CID 143133372
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
CID 46189780
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
N-(5-methoxy-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114697146
6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene
CID 23087551
sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641
4-methoxy-1-nitro-2-prop-1-en-2-ylbenzene
CID 53341761

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole?
The IUPAC name of 5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole (CID 57409458) is 5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole.
What is the SMILES notation for 5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole?
The canonical SMILES for 5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole is COc1ccc([N+](=O)[O-])c(C2=NNC(C)(C)S2)c1.
What is the InChIKey of 5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole?
The InChIKey is MCXMBRNGPWVRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-11(2)13-12-10(18-11)8-6-7(17-3)4-5-9(8)14(15)16/h4-6,13H,1-3H3.
What are the key properties of 5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole?
5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole has a molecular weight of 267.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-2-nitrophenyl)-2,2-dimethyl-3H-1,3,4-thiadiazole is sourced from PubChem (CID 57409458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).