3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene

C13H17Br — CID 135175608

IUPAC3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene
SMILESC=C(CC)C1=CC=C(Br)C=C(C)C1C
InChIInChI=1S/C13H17Br/c1-5-9(2)13-7-6-12(14)8-10(3)11(13)4/h6-8,11H,2,5H2,1,3-4H3
InChIKeyVHMOTOMTEACKHX-UHFFFAOYSA-N
MW253.18 g/mol
LogP4.75
Rot. Bonds2

About 3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene

3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 135175608) has the molecular formula C13H17Br and a molecular weight of 253.18 g/mol. Its IUPAC name is 3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene
PubChem CID135175608
Molecular FormulaC13H17Br
Molecular Weight253.18 g/mol
Exact Mass252.05
IUPAC Name3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene
SMILESC=C(CC)C1=CC=C(Br)C=C(C)C1C
InChIInChI=1S/C13H17Br/c1-5-9(2)13-7-6-12(14)8-10(3)11(13)4/h6-8,11H,2,5H2,1,3-4H3
InChIKeyVHMOTOMTEACKHX-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene (CID 135175608) is 3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene is C=C(CC)C1=CC=C(Br)C=C(C)C1C.
What is the InChIKey of 3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is VHMOTOMTEACKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br/c1-5-9(2)13-7-6-12(14)8-10(3)11(13)4/h6-8,11H,2,5H2,1,3-4H3.
What are the key properties of 3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene?
3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 253.18 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-but-1-en-2-yl-1,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 135175608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).