1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene

C21H17NO2 — CID 101089692

IUPAC1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
SMILESO=[N+]([O-])c1ccc(/C=C\c2ccc(/C=C/C3C=CC=C3)cc2)cc1
InChIInChI=1S/C21H17NO2/c23-22(24)21-15-13-20(14-16-21)12-11-19-9-7-18(8-10-19)6-5-17-3-1-2-4-17/h1-17H/b6-5+,12-11-
InChIKeyLWCGXRXFRLXINW-MCOMFSABSA-N
MW315.37 g/mol
LogP5.52
Rot. Bonds5

About 1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene

1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene (PubChem CID 101089692) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
PubChem CID101089692
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
SMILESO=[N+]([O-])c1ccc(/C=C\c2ccc(/C=C/C3C=CC=C3)cc2)cc1
InChIInChI=1S/C21H17NO2/c23-22(24)21-15-13-20(14-16-21)12-11-19-9-7-18(8-10-19)6-5-17-3-1-2-4-17/h1-17H/b6-5+,12-11-
InChIKeyLWCGXRXFRLXINW-MCOMFSABSA-N
XLogP5.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.52
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-(2-methylcyclopenta-2,4-dien-1-yl)ethenyl]-4-nitrobenzene
CID 100932380
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
2-[(E)-2-(4-nitrophenyl)ethenyl]cyclopenta-2,4-dien-1-ol
CID 100932382
3-[2-(4-nitrophenyl)ethenyl]-1H-pyrrole
CID 67879707
2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline
CID 132513843
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene
CID 73129158
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene?
The IUPAC name of 1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene (CID 101089692) is 1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene.
What is the SMILES notation for 1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene?
The canonical SMILES for 1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene is O=[N+]([O-])c1ccc(/C=C\c2ccc(/C=C/C3C=CC=C3)cc2)cc1.
What is the InChIKey of 1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene?
The InChIKey is LWCGXRXFRLXINW-MCOMFSABSA-N. The full InChI is InChI=1S/C21H17NO2/c23-22(24)21-15-13-20(14-16-21)12-11-19-9-7-18(8-10-19)6-5-17-3-1-2-4-17/h1-17H/b6-5+,12-11-.
What are the key properties of 1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene?
1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene has a molecular weight of 315.37 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene is sourced from PubChem (CID 101089692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).