1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene

C22H15BrN2O4 — CID 51521282

IUPAC1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(/C=C(/Br)c2ccccc2)cc1/C=C/c1ccccc1
InChIInChI=1S/C22H15BrN2O4/c23-20(17-9-5-2-6-10-17)14-19-13-18(12-11-16-7-3-1-4-8-16)21(24(26)27)15-22(19)25(28)29/h1-15H/b12-11+,20-14+
InChIKeyIZUCMCYILUILLB-IZOCETQSSA-N
MW451.28 g/mol
LogP6.57
Rot. Bonds6

About 1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene

1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene (PubChem CID 51521282) has the molecular formula C22H15BrN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is 1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
PubChem CID51521282
Molecular FormulaC22H15BrN2O4
Molecular Weight451.28 g/mol
Exact Mass450.02
IUPAC Name1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(/C=C(/Br)c2ccccc2)cc1/C=C/c1ccccc1
InChIInChI=1S/C22H15BrN2O4/c23-20(17-9-5-2-6-10-17)14-19-13-18(12-11-16-7-3-1-4-8-16)21(24(26)27)15-22(19)25(28)29/h1-15H/b12-11+,20-14+
InChIKeyIZUCMCYILUILLB-IZOCETQSSA-N
XLogP6.57
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
1-[(1R,2S)-1,2-dibromo-2-phenylethyl]-2,4-dinitro-5-[(Z)-2-phenylethenyl]benzene
CID 7324894
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
1-[(1S,2S)-1,2-dichloro-2-phenylethyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene
CID 7158817
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
1-nitro-2,3-bis(2-phenylethenyl)benzene
CID 155903015
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline
CID 6178371
2-nitro-1-[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzene
CID 171364975
(2R,3S)-6-nitro-2-phenyl-5-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-3-ol
CID 7053398
2-methyl-1-nitro-4-[(E)-2-phenylethenyl]benzene
CID 101353139
5-nitro-2-[(E)-2-phenylethenyl]benzonitrile
CID 6255915
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene (CID 51521282) is 1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene is O=[N+]([O-])c1cc([N+](=O)[O-])c(/C=C(/Br)c2ccccc2)cc1/C=C/c1ccccc1.
What is the InChIKey of 1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene?
The InChIKey is IZUCMCYILUILLB-IZOCETQSSA-N. The full InChI is InChI=1S/C22H15BrN2O4/c23-20(17-9-5-2-6-10-17)14-19-13-18(12-11-16-7-3-1-4-8-16)21(24(26)27)15-22(19)25(28)29/h1-15H/b12-11+,20-14+.
What are the key properties of 1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene?
1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene has a molecular weight of 451.28 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-bromo-2-phenylethenyl]-2,4-dinitro-5-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 51521282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).