[(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene

C12H9NO2 — CID 102228268

IUPAC[(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene
SMILESO=[N+]([O-])/C=C/C#C/C=C/c1ccccc1
InChIInChI=1S/C12H9NO2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3-11H/b8-4+,11-7+
InChIKeyBWLSOCQZKNPTQD-RIALUSDFSA-N
MW199.21 g/mol
LogP2.49
Rot. Bonds2

About [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene

[(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene (PubChem CID 102228268) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene.

Molecular Properties

Compound Name[(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene
PubChem CID102228268
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name[(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene
SMILESO=[N+]([O-])/C=C/C#C/C=C/c1ccccc1
InChIInChI=1S/C12H9NO2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3-11H/b8-4+,11-7+
InChIKeyBWLSOCQZKNPTQD-RIALUSDFSA-N
XLogP2.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene 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 [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene?
The IUPAC name of [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene (CID 102228268) is [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene.
What is the SMILES notation for [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene?
The canonical SMILES for [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene is O=[N+]([O-])/C=C/C#C/C=C/c1ccccc1.
What is the InChIKey of [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene?
The InChIKey is BWLSOCQZKNPTQD-RIALUSDFSA-N. The full InChI is InChI=1S/C12H9NO2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3-11H/b8-4+,11-7+.
What are the key properties of [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene?
[(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene has a molecular weight of 199.21 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,5E)-6-nitrohexa-1,5-dien-3-ynyl]benzene is sourced from PubChem (CID 102228268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).