2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene

C15H14BrNO2S — CID 115347813

IUPAC2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene
SMILESCC(C)/C(=C/c1ccc(-c2ccc(Br)cc2)s1)[N+](=O)[O-]
InChIInChI=1S/C15H14BrNO2S/c1-10(2)14(17(18)19)9-13-7-8-15(20-13)11-3-5-12(16)6-4-11/h3-10H,1-2H3/b14-9-
InChIKeyBVFUSQDOQAKOED-ZROIWOOFSA-N
MW352.25 g/mol
LogP5.45
Rot. Bonds4

About 2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene

2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene (PubChem CID 115347813) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene
PubChem CID115347813
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene
SMILESCC(C)/C(=C/c1ccc(-c2ccc(Br)cc2)s1)[N+](=O)[O-]
InChIInChI=1S/C15H14BrNO2S/c1-10(2)14(17(18)19)9-13-7-8-15(20-13)11-3-5-12(16)6-4-11/h3-10H,1-2H3/b14-9-
InChIKeyBVFUSQDOQAKOED-ZROIWOOFSA-N
XLogP5.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.45
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-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]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-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
The IUPAC name of 2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene (CID 115347813) is 2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene.
What is the SMILES notation for 2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
The canonical SMILES for 2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene is CC(C)/C(=C/c1ccc(-c2ccc(Br)cc2)s1)[N+](=O)[O-].
What is the InChIKey of 2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
The InChIKey is BVFUSQDOQAKOED-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-10(2)14(17(18)19)9-13-7-8-15(20-13)11-3-5-12(16)6-4-11/h3-10H,1-2H3/b14-9-.
What are the key properties of 2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene has a molecular weight of 352.25 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene is sourced from PubChem (CID 115347813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).