ethyl 5-nitrothiophene-2-carboximidate

C7H8N2O3S — CID 2726435

IUPACethyl 5-nitrothiophene-2-carboximidate
SMILES[H]/N=C(\OCC)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C7H8N2O3S/c1-2-12-7(8)5-3-4-6(13-5)9(10)11/h3-4,8H,2H2,1H3/b8-7-
InChIKeyVEWRKVMPQCZPGA-FPLPWBNLSA-N
MW200.22 g/mol
LogP2.02
Rot. Bonds3

About ethyl 5-nitrothiophene-2-carboximidate

ethyl 5-nitrothiophene-2-carboximidate (PubChem CID 2726435) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is ethyl 5-nitrothiophene-2-carboximidate.

Molecular Properties

Compound Nameethyl 5-nitrothiophene-2-carboximidate
PubChem CID2726435
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Nameethyl 5-nitrothiophene-2-carboximidate
SMILES[H]/N=C(\OCC)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C7H8N2O3S/c1-2-12-7(8)5-3-4-6(13-5)9(10)11/h3-4,8H,2H2,1H3/b8-7-
InChIKeyVEWRKVMPQCZPGA-FPLPWBNLSA-N
XLogP2.02
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitrothiophene-2-carboximidamide;hydrochloride
CID 156732802
[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
CID 55476064
N-(2-methoxyethoxy)-5-nitrothiophene-2-carboxamide
CID 79676242
2-[(E)-1,2-difluoro-2-(5-nitrothiophen-2-yl)ethenyl]-5-nitrothiophene
CID 10615473
ethyl 2-hydroxy-2-(5-nitrothiophen-2-yl)propanoate
CID 11010217
N-(1-hydroxybutan-2-yl)-5-nitrothiophene-2-carboxamide
CID 43390314
(4-methylphenyl) 5-nitrothiophene-2-carboxylate
CID 121014932
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
(5-nitrothiophen-2-yl)methyl carbamimidothioate
CID 97355945
(2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate
CID 8765772
ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
CID 2112443
3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 81077361

Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitrothiophene-2-carboximidate?
The IUPAC name of ethyl 5-nitrothiophene-2-carboximidate (CID 2726435) is ethyl 5-nitrothiophene-2-carboximidate.
What is the SMILES notation for ethyl 5-nitrothiophene-2-carboximidate?
The canonical SMILES for ethyl 5-nitrothiophene-2-carboximidate is [H]/N=C(\OCC)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of ethyl 5-nitrothiophene-2-carboximidate?
The InChIKey is VEWRKVMPQCZPGA-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-2-12-7(8)5-3-4-6(13-5)9(10)11/h3-4,8H,2H2,1H3/b8-7-.
What are the key properties of ethyl 5-nitrothiophene-2-carboximidate?
ethyl 5-nitrothiophene-2-carboximidate has a molecular weight of 200.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitrothiophene-2-carboximidate is sourced from PubChem (CID 2726435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).