2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene

C18H15Br — CID 22998984

IUPAC2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
SMILESBrCCC=C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C18H15Br/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-12H,5,13H2
InChIKeyGNKCQOOXORIZGS-UHFFFAOYSA-N
MW311.22 g/mol
LogP5.39
Rot. Bonds2

About 2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene

2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene (PubChem CID 22998984) has the molecular formula C18H15Br and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
PubChem CID22998984
Molecular FormulaC18H15Br
Molecular Weight311.22 g/mol
Exact Mass310.04
IUPAC Name2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
SMILESBrCCC=C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C18H15Br/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-12H,5,13H2
InChIKeyGNKCQOOXORIZGS-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.22
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The IUPAC name of 2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene (CID 22998984) is 2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene.
What is the SMILES notation for 2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The canonical SMILES for 2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene is BrCCC=C1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The InChIKey is GNKCQOOXORIZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-12H,5,13H2.
What are the key properties of 2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene has a molecular weight of 311.22 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene is sourced from PubChem (CID 22998984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).