1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol

C11H13N3O3S — CID 112623443

IUPAC1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCCc1nccn1-c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3S/c1-3-10-12-4-5-13(10)11-8(14(16)17)6-9(18-11)7(2)15/h4-7,15H,3H2,1-2H3
InChIKeyBQGJTJCXNDQWKE-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.46
Rot. Bonds4

About 1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol

1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 112623443) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID112623443
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESCCc1nccn1-c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3S/c1-3-10-12-4-5-13(10)11-8(14(16)17)6-9(18-11)7(2)15/h4-7,15H,3H2,1-2H3
InChIKeyBQGJTJCXNDQWKE-UHFFFAOYSA-N
XLogP2.46
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.46
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-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol (CID 112623443) is 1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol is CCc1nccn1-c1sc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is BQGJTJCXNDQWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-3-10-12-4-5-13(10)11-8(14(16)17)6-9(18-11)7(2)15/h4-7,15H,3H2,1-2H3.
What are the key properties of 1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol?
1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 267.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 112623443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).