1-nitro-2,3-bis(2-phenylethenyl)benzene

C22H17NO2 — CID 155903015

IUPAC1-nitro-2,3-bis(2-phenylethenyl)benzene
SMILESO=[N+]([O-])c1cccc(C=Cc2ccccc2)c1C=Cc1ccccc1
InChIInChI=1S/C22H17NO2/c24-23(25)22-13-7-12-20(16-14-18-8-3-1-4-9-18)21(22)17-15-19-10-5-2-6-11-19/h1-17H
InChIKeyHNNGSKWGASSYBJ-UHFFFAOYSA-N
MW327.38 g/mol
LogP5.94
Rot. Bonds5

About 1-nitro-2,3-bis(2-phenylethenyl)benzene

1-nitro-2,3-bis(2-phenylethenyl)benzene (PubChem CID 155903015) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-nitro-2,3-bis(2-phenylethenyl)benzene.

Molecular Properties

Compound Name1-nitro-2,3-bis(2-phenylethenyl)benzene
PubChem CID155903015
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name1-nitro-2,3-bis(2-phenylethenyl)benzene
SMILESO=[N+]([O-])c1cccc(C=Cc2ccccc2)c1C=Cc1ccccc1
InChIInChI=1S/C22H17NO2/c24-23(25)22-13-7-12-20(16-14-18-8-3-1-4-9-18)21(22)17-15-19-10-5-2-6-11-19/h1-17H
InChIKeyHNNGSKWGASSYBJ-UHFFFAOYSA-N
XLogP5.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.94
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

2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid
CID 174306447
2-nitro-3-(2-phenylethenyl)aniline
CID 67709956
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766
2-[2-(2-nitrophenyl)ethenyl]aniline
CID 53440979
2,3-bis[(E)-2-phenylethenyl]aniline
CID 22251468
[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
CID 66627035
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
sodium 2-nitrobenzaldehyde
CID 23669302

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2,3-bis(2-phenylethenyl)benzene?
The IUPAC name of 1-nitro-2,3-bis(2-phenylethenyl)benzene (CID 155903015) is 1-nitro-2,3-bis(2-phenylethenyl)benzene.
What is the SMILES notation for 1-nitro-2,3-bis(2-phenylethenyl)benzene?
The canonical SMILES for 1-nitro-2,3-bis(2-phenylethenyl)benzene is O=[N+]([O-])c1cccc(C=Cc2ccccc2)c1C=Cc1ccccc1.
What is the InChIKey of 1-nitro-2,3-bis(2-phenylethenyl)benzene?
The InChIKey is HNNGSKWGASSYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c24-23(25)22-13-7-12-20(16-14-18-8-3-1-4-9-18)21(22)17-15-19-10-5-2-6-11-19/h1-17H.
What are the key properties of 1-nitro-2,3-bis(2-phenylethenyl)benzene?
1-nitro-2,3-bis(2-phenylethenyl)benzene has a molecular weight of 327.38 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2,3-bis(2-phenylethenyl)benzene is sourced from PubChem (CID 155903015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).