1-bromo-2-(3-propylphenyl)cycloheptane

C16H23Br — CID 116545541

IUPAC1-bromo-2-(3-propylphenyl)cycloheptane
SMILESCCCc1cccc(C2CCCCCC2Br)c1
InChIInChI=1S/C16H23Br/c1-2-7-13-8-6-9-14(12-13)15-10-4-3-5-11-16(15)17/h6,8-9,12,15-16H,2-5,7,10-11H2,1H3
InChIKeyMYUUOAGNBNVLGO-UHFFFAOYSA-N
MW295.26 g/mol
LogP5.45
Rot. Bonds3

About 1-bromo-2-(3-propylphenyl)cycloheptane

1-bromo-2-(3-propylphenyl)cycloheptane (PubChem CID 116545541) has the molecular formula C16H23Br and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-bromo-2-(3-propylphenyl)cycloheptane.

Molecular Properties

Compound Name1-bromo-2-(3-propylphenyl)cycloheptane
PubChem CID116545541
Molecular FormulaC16H23Br
Molecular Weight295.26 g/mol
Exact Mass294.10
IUPAC Name1-bromo-2-(3-propylphenyl)cycloheptane
SMILESCCCc1cccc(C2CCCCCC2Br)c1
InChIInChI=1S/C16H23Br/c1-2-7-13-8-6-9-14(12-13)15-10-4-3-5-11-16(15)17/h6,8-9,12,15-16H,2-5,7,10-11H2,1H3
InChIKeyMYUUOAGNBNVLGO-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.26
LogP ≤ 55.45
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 1-bromo-2-(3-propylphenyl)cycloheptane?
The IUPAC name of 1-bromo-2-(3-propylphenyl)cycloheptane (CID 116545541) is 1-bromo-2-(3-propylphenyl)cycloheptane.
What is the SMILES notation for 1-bromo-2-(3-propylphenyl)cycloheptane?
The canonical SMILES for 1-bromo-2-(3-propylphenyl)cycloheptane is CCCc1cccc(C2CCCCCC2Br)c1.
What is the InChIKey of 1-bromo-2-(3-propylphenyl)cycloheptane?
The InChIKey is MYUUOAGNBNVLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br/c1-2-7-13-8-6-9-14(12-13)15-10-4-3-5-11-16(15)17/h6,8-9,12,15-16H,2-5,7,10-11H2,1H3.
What are the key properties of 1-bromo-2-(3-propylphenyl)cycloheptane?
1-bromo-2-(3-propylphenyl)cycloheptane has a molecular weight of 295.26 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-propylphenyl)cycloheptane is sourced from PubChem (CID 116545541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).