(2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane

C17H20Br2 — CID 144612266

IUPAC(2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane
SMILESBrC1(Br)C(C2=CCCC=C2)C1c1ccccc1.CC
InChIInChI=1S/C15H14Br2.C2H6/c16-15(17)13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12;1-2/h1,3-5,7-10,13-14H,2,6H2;1-2H3
InChIKeyFKOXVSMQGNSLGP-UHFFFAOYSA-N
MW384.16 g/mol
LogP6.19
Rot. Bonds2

About (2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane

(2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane (PubChem CID 144612266) has the molecular formula C17H20Br2 and a molecular weight of 384.16 g/mol. Its IUPAC name is (2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane.

Molecular Properties

Compound Name(2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane
PubChem CID144612266
Molecular FormulaC17H20Br2
Molecular Weight384.16 g/mol
Exact Mass381.99
IUPAC Name(2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane
SMILESBrC1(Br)C(C2=CCCC=C2)C1c1ccccc1.CC
InChIInChI=1S/C15H14Br2.C2H6/c16-15(17)13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12;1-2/h1,3-5,7-10,13-14H,2,6H2;1-2H3
InChIKeyFKOXVSMQGNSLGP-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.16
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane?
The IUPAC name of (2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane (CID 144612266) is (2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane.
What is the SMILES notation for (2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane?
The canonical SMILES for (2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane is BrC1(Br)C(C2=CCCC=C2)C1c1ccccc1.CC.
What is the InChIKey of (2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane?
The InChIKey is FKOXVSMQGNSLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2.C2H6/c16-15(17)13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12;1-2/h1,3-5,7-10,13-14H,2,6H2;1-2H3.
What are the key properties of (2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane?
(2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane has a molecular weight of 384.16 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dibromo-3-cyclohexa-1,5-dien-1-ylcyclopropyl)benzene;ethane is sourced from PubChem (CID 144612266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).