4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine

C10H7N3O2S — CID 86814374

IUPAC4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine
SMILESO=[N+]([O-])c1cc(/C=C/c2ccncn2)cs1
InChIInChI=1S/C10H7N3O2S/c14-13(15)10-5-8(6-16-10)1-2-9-3-4-11-7-12-9/h1-7H/b2-1+
InChIKeyOMRPQNWXXVOPNM-OWOJBTEDSA-N
MW233.25 g/mol
LogP2.62
Rot. Bonds3

About 4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine

4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine (PubChem CID 86814374) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine.

Molecular Properties

Compound Name4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine
PubChem CID86814374
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine
SMILESO=[N+]([O-])c1cc(/C=C/c2ccncn2)cs1
InChIInChI=1S/C10H7N3O2S/c14-13(15)10-5-8(6-16-10)1-2-9-3-4-11-7-12-9/h1-7H/b2-1+
InChIKeyOMRPQNWXXVOPNM-OWOJBTEDSA-N
XLogP2.62
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine?
The IUPAC name of 4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine (CID 86814374) is 4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine.
What is the SMILES notation for 4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine?
The canonical SMILES for 4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine is O=[N+]([O-])c1cc(/C=C/c2ccncn2)cs1.
What is the InChIKey of 4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine?
The InChIKey is OMRPQNWXXVOPNM-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H7N3O2S/c14-13(15)10-5-8(6-16-10)1-2-9-3-4-11-7-12-9/h1-7H/b2-1+.
What are the key properties of 4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine?
4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine has a molecular weight of 233.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-nitrothiophen-3-yl)ethenyl]pyrimidine is sourced from PubChem (CID 86814374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).