2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene

C12H8BrNO2S — CID 55017613

IUPAC2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene
SMILESO=[N+]([O-])/C=C/c1ccc(-c2cccc(Br)c2)s1
InChIInChI=1S/C12H8BrNO2S/c13-10-3-1-2-9(8-10)12-5-4-11(17-12)6-7-14(15)16/h1-8H/b7-6+
InChIKeyDWQJHIXWBVYSJK-VOTSOKGWSA-N
MW310.17 g/mol
LogP4.43
Rot. Bonds3

About 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene

2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene (PubChem CID 55017613) has the molecular formula C12H8BrNO2S and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene
PubChem CID55017613
Molecular FormulaC12H8BrNO2S
Molecular Weight310.17 g/mol
Exact Mass308.95
IUPAC Name2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene
SMILESO=[N+]([O-])/C=C/c1ccc(-c2cccc(Br)c2)s1
InChIInChI=1S/C12H8BrNO2S/c13-10-3-1-2-9(8-10)12-5-4-11(17-12)6-7-14(15)16/h1-8H/b7-6+
InChIKeyDWQJHIXWBVYSJK-VOTSOKGWSA-N
XLogP4.43
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene?
The IUPAC name of 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene (CID 55017613) is 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene.
What is the SMILES notation for 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene?
The canonical SMILES for 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene is O=[N+]([O-])/C=C/c1ccc(-c2cccc(Br)c2)s1.
What is the InChIKey of 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene?
The InChIKey is DWQJHIXWBVYSJK-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H8BrNO2S/c13-10-3-1-2-9(8-10)12-5-4-11(17-12)6-7-14(15)16/h1-8H/b7-6+.
What are the key properties of 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene?
2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene has a molecular weight of 310.17 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-[(E)-2-nitroethenyl]thiophene is sourced from PubChem (CID 55017613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).