ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate

C10H8N4O6S — CID 22016136

IUPACethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])c2nsnc12)[N+](=O)[O-]
InChIInChI=1S/C10H8N4O6S/c1-2-20-10(15)9(14(18)19)5-3-4-6(13(16)17)8-7(5)11-21-12-8/h3-4,9H,2H2,1H3
InChIKeyPHHIYOPITVNPPJ-UHFFFAOYSA-N
MW312.26 g/mol
LogP1.48
Rot. Bonds5

About ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate

ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate (PubChem CID 22016136) has the molecular formula C10H8N4O6S and a molecular weight of 312.26 g/mol. Its IUPAC name is ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate
PubChem CID22016136
Molecular FormulaC10H8N4O6S
Molecular Weight312.26 g/mol
Exact Mass312.02
IUPAC Nameethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])c2nsnc12)[N+](=O)[O-]
InChIInChI=1S/C10H8N4O6S/c1-2-20-10(15)9(14(18)19)5-3-4-6(13(16)17)8-7(5)11-21-12-8/h3-4,9H,2H2,1H3
InChIKeyPHHIYOPITVNPPJ-UHFFFAOYSA-N
XLogP1.48
TPSA138.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

CID 87882695
CID 87882695
7-ethyl-4-nitro-2,1,3-benzothiadiazole
CID 12998507
CID 87882698
CID 87882698
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid
CID 155694610
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid
CID 155694597
ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate
CID 14667768
2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22016149
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate
CID 59645465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate?
The IUPAC name of ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate (CID 22016136) is ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate.
What is the SMILES notation for ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate?
The canonical SMILES for ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate is CCOC(=O)C(c1ccc([N+](=O)[O-])c2nsnc12)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate?
The InChIKey is PHHIYOPITVNPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O6S/c1-2-20-10(15)9(14(18)19)5-3-4-6(13(16)17)8-7(5)11-21-12-8/h3-4,9H,2H2,1H3.
What are the key properties of ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate?
ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate has a molecular weight of 312.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate is sourced from PubChem (CID 22016136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).