1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene

C18H15NO2 — CID 6258529

IUPAC1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
SMILESO=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H15NO2/c20-19(21)18-14-12-17(13-15-18)11-5-2-1-4-8-16-9-6-3-7-10-16/h1-15H/b2-1+,8-4+,11-5+
InChIKeyAYKBAOXEJOHWEE-HOXLXQKJSA-N
MW277.32 g/mol
LogP4.88
Rot. Bonds5

About 1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene

1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene (PubChem CID 6258529) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
PubChem CID6258529
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
SMILESO=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H15NO2/c20-19(21)18-14-12-17(13-15-18)11-5-2-1-4-8-16-9-6-3-7-10-16/h1-15H/b2-1+,8-4+,11-5+
InChIKeyAYKBAOXEJOHWEE-HOXLXQKJSA-N
XLogP4.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 54.88
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
(2Z,4E)-5-(4-nitrophenyl)penta-2,4-dienal
CID 92856070
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
(2E,4E)-5-(4-nitrophenyl)-1-phenylpenta-2,4-dien-1-ol
CID 23263855
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
CID 15061744
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
N-[3-[(1Z,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]phenyl]acetamide
CID 92526201

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene?
The IUPAC name of 1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene (CID 6258529) is 1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene.
What is the SMILES notation for 1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene?
The canonical SMILES for 1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene is O=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene?
The InChIKey is AYKBAOXEJOHWEE-HOXLXQKJSA-N. The full InChI is InChI=1S/C18H15NO2/c20-19(21)18-14-12-17(13-15-18)11-5-2-1-4-8-16-9-6-3-7-10-16/h1-15H/b2-1+,8-4+,11-5+.
What are the key properties of 1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene?
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene has a molecular weight of 277.32 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene is sourced from PubChem (CID 6258529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).