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

C22H16N2O4 — CID 154163750

IUPAC1,2-bis(1-nitro-2-phenylethenyl)benzene
SMILESO=[N+]([O-])C(=Cc1ccccc1)c1ccccc1C(=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H16N2O4/c25-23(26)21(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24(27)28)16-18-11-5-2-6-12-18/h1-16H
InChIKeyZXYNBZKGXYFOLI-UHFFFAOYSA-N
MW372.38 g/mol
LogP5.24
Rot. Bonds6

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

1,2-bis(1-nitro-2-phenylethenyl)benzene (PubChem CID 154163750) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 1,2-bis(1-nitro-2-phenylethenyl)benzene.

Molecular Properties

Compound Name1,2-bis(1-nitro-2-phenylethenyl)benzene
PubChem CID154163750
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name1,2-bis(1-nitro-2-phenylethenyl)benzene
SMILESO=[N+]([O-])C(=Cc1ccccc1)c1ccccc1C(=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H16N2O4/c25-23(26)21(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24(27)28)16-18-11-5-2-6-12-18/h1-16H
InChIKeyZXYNBZKGXYFOLI-UHFFFAOYSA-N
XLogP5.24
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 55.24
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

methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate
CID 5380215
[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500
4-(2-nitro-2-phenylethenyl)aniline
CID 54368133
[(Z)-2-chloro-2-nitroethenyl]benzene
CID 10877784
2-nitroprop-1-enylbenzene
CID 12807
1-[(E)-1-nitro-2-phenylethenyl]cycloheptene
CID 10060336
1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene
CID 76996214
[(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene
CID 10590893
4-(2-nitro-2-phenylethenyl)benzene-1,2-diol
CID 76948542
1-ethoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 76948521
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
[(E)-4,4-bis(benzenesulfonyl)-2-nitrobut-1-enyl]benzene
CID 71712705

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1-nitro-2-phenylethenyl)benzene?
The IUPAC name of 1,2-bis(1-nitro-2-phenylethenyl)benzene (CID 154163750) is 1,2-bis(1-nitro-2-phenylethenyl)benzene.
What is the SMILES notation for 1,2-bis(1-nitro-2-phenylethenyl)benzene?
The canonical SMILES for 1,2-bis(1-nitro-2-phenylethenyl)benzene is O=[N+]([O-])C(=Cc1ccccc1)c1ccccc1C(=Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1,2-bis(1-nitro-2-phenylethenyl)benzene?
The InChIKey is ZXYNBZKGXYFOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-23(26)21(15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24(27)28)16-18-11-5-2-6-12-18/h1-16H.
What are the key properties of 1,2-bis(1-nitro-2-phenylethenyl)benzene?
1,2-bis(1-nitro-2-phenylethenyl)benzene has a molecular weight of 372.38 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-nitro-2-phenylethenyl)benzene is sourced from PubChem (CID 154163750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).