2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole

C9H7N3O3S — CID 175603855

IUPAC2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
SMILESCOc1cc(-c2nncs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3S/c1-15-8-4-6(9-11-10-5-16-9)2-3-7(8)12(13)14/h2-5H,1H3
InChIKeyFDVFNJMYBQPCRC-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.12
Rot. Bonds3

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

2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole (PubChem CID 175603855) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
PubChem CID175603855
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
SMILESCOc1cc(-c2nncs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O3S/c1-15-8-4-6(9-11-10-5-16-9)2-3-7(8)12(13)14/h2-5H,1H3
InChIKeyFDVFNJMYBQPCRC-UHFFFAOYSA-N
XLogP2.12
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
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

2-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazole
CID 141080417
2-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazole
CID 130052710
2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 63383509
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
ethyl 2-(3-methoxy-4-nitrophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 59226315
3-(3-methoxy-4-nitrophenyl)-1-(2-methylpropyl)pyridin-1-ium iodide
CID 66649726
1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784683
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid
CID 67095142
1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
CID 2746991
3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 110187666
4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 57416165

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole (CID 175603855) is 2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole is COc1cc(-c2nncs2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole?
The InChIKey is FDVFNJMYBQPCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c1-15-8-4-6(9-11-10-5-16-9)2-3-7(8)12(13)14/h2-5H,1H3.
What are the key properties of 2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole?
2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole has a molecular weight of 237.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 175603855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).