[(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'}

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Related Compounds

[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
[(1Z,5Z)-6-phenylhexa-1,5-dien-3-ynyl]benzene
CID 102243742
1,4-bis(4-phenylbut-3-en-1-ynyl)benzene
CID 71446163
1-(2-nitroethenyl)-4-phenoxybenzene
CID 54104165
[(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene
CID 101044529
1,2-bis(2-nitroethenyl)benzene
CID 154283712
2-nitroethenylbenzene;2-phenylethenyl acetate
CID 157123844
methoxy-oxo-(2-phenylethenyl)azanium
CID 123624493
1-(2-nitroethenyl)-3-phenoxybenzene
CID 2732974
7-phenylhept-6-en-4-ynal
CID 54074869
[(E)-3-phenylprop-2-enylidyne]borane
CID 142315973

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).