2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate

C12H10N4O7S — CID 134112914

IUPAC2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)OCCOc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O7S/c1-7-11(24-14-13-7)12(17)23-5-4-22-10-6-8(15(18)19)2-3-9(10)16(20)21/h2-3,6H,4-5H2,1H3
InChIKeyCJHKBVJPVKUMAM-UHFFFAOYSA-N
MW354.30 g/mol
LogP1.90
Rot. Bonds7

About 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate

2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate (PubChem CID 134112914) has the molecular formula C12H10N4O7S and a molecular weight of 354.30 g/mol. Its IUPAC name is 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate
PubChem CID134112914
Molecular FormulaC12H10N4O7S
Molecular Weight354.30 g/mol
Exact Mass354.03
IUPAC Name2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)OCCOc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O7S/c1-7-11(24-14-13-7)12(17)23-5-4-22-10-6-8(15(18)19)2-3-9(10)16(20)21/h2-3,6H,4-5H2,1H3
InChIKeyCJHKBVJPVKUMAM-UHFFFAOYSA-N
XLogP1.90
TPSA147.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
(2,5-dinitrophenoxy)methanol
CID 59479964
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
2-(2-fluoro-5-nitrophenoxy)ethyl carbamate
CID 175384908
2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
CID 2748936
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate
CID 60606283
2-(2-methylphenoxy)ethyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684598
N'-hydroxy-5-(2-methyl-5-nitrophenoxy)pentanimidamide
CID 109374777
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate?
The IUPAC name of 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate (CID 134112914) is 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)OCCOc1cc([N+](=O)[O-])ccc1[N+](=O)[O-].
What is the InChIKey of 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate?
The InChIKey is CJHKBVJPVKUMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O7S/c1-7-11(24-14-13-7)12(17)23-5-4-22-10-6-8(15(18)19)2-3-9(10)16(20)21/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate?
2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate has a molecular weight of 354.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dinitrophenoxy)ethyl 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 134112914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).