1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene

C16H15BrN2O4 — CID 159633304

IUPAC1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene
SMILESC=C.C=Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(Br)cc1
InChIInChI=1S/C8H7NO2.C6H4BrNO2.C2H4/c1-2-7-3-5-8(6-4-7)9(10)11;7-5-1-3-6(4-2-5)8(9)10;1-2/h2-6H,1H2;1-4H;1-2H2
InChIKeyMPKKCYFTTRVGIF-UHFFFAOYSA-N
MW379.21 g/mol
LogP5.40
Rot. Bonds3

About 1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene

1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene (PubChem CID 159633304) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene
PubChem CID159633304
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene
SMILESC=C.C=Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(Br)cc1
InChIInChI=1S/C8H7NO2.C6H4BrNO2.C2H4/c1-2-7-3-5-8(6-4-7)9(10)11;7-5-1-3-6(4-2-5)8(9)10;1-2/h2-6H,1H2;1-4H;1-2H2
InChIKeyMPKKCYFTTRVGIF-UHFFFAOYSA-N
XLogP5.40
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.21
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene?
The IUPAC name of 1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene (CID 159633304) is 1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene.
What is the SMILES notation for 1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene?
The canonical SMILES for 1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene is C=C.C=Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene?
The InChIKey is MPKKCYFTTRVGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.C6H4BrNO2.C2H4/c1-2-7-3-5-8(6-4-7)9(10)11;7-5-1-3-6(4-2-5)8(9)10;1-2/h2-6H,1H2;1-4H;1-2H2.
What are the key properties of 1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene?
1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene has a molecular weight of 379.21 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene is sourced from PubChem (CID 159633304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).