1-(4-bromobutyl)cyclopenta-1,3-diene

C9H13Br — CID 15509550

IUPAC1-(4-bromobutyl)cyclopenta-1,3-diene
SMILESBrCCCCC1=CC=CC1
InChIInChI=1S/C9H13Br/c10-8-4-3-7-9-5-1-2-6-9/h1-2,5H,3-4,6-8H2
InChIKeyXCZUHGOJDDVIOY-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.44
Rot. Bonds4

About 1-(4-bromobutyl)cyclopenta-1,3-diene

1-(4-bromobutyl)cyclopenta-1,3-diene (PubChem CID 15509550) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 1-(4-bromobutyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(4-bromobutyl)cyclopenta-1,3-diene
PubChem CID15509550
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name1-(4-bromobutyl)cyclopenta-1,3-diene
SMILESBrCCCCC1=CC=CC1
InChIInChI=1S/C9H13Br/c10-8-4-3-7-9-5-1-2-6-9/h1-2,5H,3-4,6-8H2
InChIKeyXCZUHGOJDDVIOY-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)cyclopenta-1,3-diene?
The IUPAC name of 1-(4-bromobutyl)cyclopenta-1,3-diene (CID 15509550) is 1-(4-bromobutyl)cyclopenta-1,3-diene.
What is the SMILES notation for 1-(4-bromobutyl)cyclopenta-1,3-diene?
The canonical SMILES for 1-(4-bromobutyl)cyclopenta-1,3-diene is BrCCCCC1=CC=CC1.
What is the InChIKey of 1-(4-bromobutyl)cyclopenta-1,3-diene?
The InChIKey is XCZUHGOJDDVIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br/c10-8-4-3-7-9-5-1-2-6-9/h1-2,5H,3-4,6-8H2.
What are the key properties of 1-(4-bromobutyl)cyclopenta-1,3-diene?
1-(4-bromobutyl)cyclopenta-1,3-diene has a molecular weight of 201.11 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)cyclopenta-1,3-diene is sourced from PubChem (CID 15509550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).