2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde

C13H14BrClO — CID 87523135

IUPAC2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde
SMILESO=CC(Br)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C13H14BrClO/c14-12(9-16)13(7-1-2-8-13)10-3-5-11(15)6-4-10/h3-6,9,12H,1-2,7-8H2
InChIKeyJWPXZVYCNVBVMZ-UHFFFAOYSA-N
MW301.61 g/mol
LogP4.11
Rot. Bonds3

About 2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde

2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde (PubChem CID 87523135) has the molecular formula C13H14BrClO and a molecular weight of 301.61 g/mol. Its IUPAC name is 2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde
PubChem CID87523135
Molecular FormulaC13H14BrClO
Molecular Weight301.61 g/mol
Exact Mass299.99
IUPAC Name2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde
SMILESO=CC(Br)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C13H14BrClO/c14-12(9-16)13(7-1-2-8-13)10-3-5-11(15)6-4-10/h3-6,9,12H,1-2,7-8H2
InChIKeyJWPXZVYCNVBVMZ-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.61
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde?
The IUPAC name of 2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde (CID 87523135) is 2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde is O=CC(Br)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of 2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde?
The InChIKey is JWPXZVYCNVBVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO/c14-12(9-16)13(7-1-2-8-13)10-3-5-11(15)6-4-10/h3-6,9,12H,1-2,7-8H2.
What are the key properties of 2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde?
2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde has a molecular weight of 301.61 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[1-(4-chlorophenyl)cyclopentyl]acetaldehyde is sourced from PubChem (CID 87523135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).