(2-bromo-4-ethynylphenyl)cycloheptane

C15H17Br — CID 54072483

IUPAC(2-bromo-4-ethynylphenyl)cycloheptane
SMILESC#Cc1ccc(C2CCCCCC2)c(Br)c1
InChIInChI=1S/C15H17Br/c1-2-12-9-10-14(15(16)11-12)13-7-5-3-4-6-8-13/h1,9-11,13H,3-8H2
InChIKeyMHKLRANEYOTBEF-UHFFFAOYSA-N
MW277.20 g/mol
LogP4.87
Rot. Bonds1

About (2-bromo-4-ethynylphenyl)cycloheptane

(2-bromo-4-ethynylphenyl)cycloheptane (PubChem CID 54072483) has the molecular formula C15H17Br and a molecular weight of 277.20 g/mol. Its IUPAC name is (2-bromo-4-ethynylphenyl)cycloheptane.

Molecular Properties

Compound Name(2-bromo-4-ethynylphenyl)cycloheptane
PubChem CID54072483
Molecular FormulaC15H17Br
Molecular Weight277.20 g/mol
Exact Mass276.05
IUPAC Name(2-bromo-4-ethynylphenyl)cycloheptane
SMILESC#Cc1ccc(C2CCCCCC2)c(Br)c1
InChIInChI=1S/C15H17Br/c1-2-12-9-10-14(15(16)11-12)13-7-5-3-4-6-8-13/h1,9-11,13H,3-8H2
InChIKeyMHKLRANEYOTBEF-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-ethynylphenyl)cycloheptane?
The IUPAC name of (2-bromo-4-ethynylphenyl)cycloheptane (CID 54072483) is (2-bromo-4-ethynylphenyl)cycloheptane.
What is the SMILES notation for (2-bromo-4-ethynylphenyl)cycloheptane?
The canonical SMILES for (2-bromo-4-ethynylphenyl)cycloheptane is C#Cc1ccc(C2CCCCCC2)c(Br)c1.
What is the InChIKey of (2-bromo-4-ethynylphenyl)cycloheptane?
The InChIKey is MHKLRANEYOTBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br/c1-2-12-9-10-14(15(16)11-12)13-7-5-3-4-6-8-13/h1,9-11,13H,3-8H2.
What are the key properties of (2-bromo-4-ethynylphenyl)cycloheptane?
(2-bromo-4-ethynylphenyl)cycloheptane has a molecular weight of 277.20 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-ethynylphenyl)cycloheptane is sourced from PubChem (CID 54072483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).