1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid

C12H11N3O4S — CID 58929072

IUPAC1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)nc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4S/c1-2-14-7-10(11(16)17)13-12(14)20-9-5-3-8(4-6-9)15(18)19/h3-7H,2H2,1H3,(H,16,17)
InChIKeyUBXQIEGLPPAIPH-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.66
Rot. Bonds5

About 1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid

1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid (PubChem CID 58929072) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid
PubChem CID58929072
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)nc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4S/c1-2-14-7-10(11(16)17)13-12(14)20-9-5-3-8(4-6-9)15(18)19/h3-7H,2H2,1H3,(H,16,17)
InChIKeyUBXQIEGLPPAIPH-UHFFFAOYSA-N
XLogP2.66
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid (CID 58929072) is 1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid is CCn1cc(C(=O)O)nc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid?
The InChIKey is UBXQIEGLPPAIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-2-14-7-10(11(16)17)13-12(14)20-9-5-3-8(4-6-9)15(18)19/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid?
1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-nitrophenyl)sulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 58929072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).