1-bromo-4-pentoxybenzene

C11H15BrO — CID 7016905

IUPAC1-bromo-4-pentoxybenzene
SMILESCCCCCOc1ccc(Br)cc1
InChIInChI=1S/C11H15BrO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9H2,1H3
InChIKeyILLQRHZDICIFRQ-UHFFFAOYSA-N
MW243.14 g/mol
LogP4.02
Rot. Bonds5

About 1-bromo-4-pentoxybenzene

1-bromo-4-pentoxybenzene (PubChem CID 7016905) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 1-bromo-4-pentoxybenzene.

Molecular Properties

Compound Name1-bromo-4-pentoxybenzene
PubChem CID7016905
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name1-bromo-4-pentoxybenzene
SMILESCCCCCOc1ccc(Br)cc1
InChIInChI=1S/C11H15BrO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9H2,1H3
InChIKeyILLQRHZDICIFRQ-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-4-pentoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-pentoxybenzene?
The IUPAC name of 1-bromo-4-pentoxybenzene (CID 7016905) is 1-bromo-4-pentoxybenzene.
What is the SMILES notation for 1-bromo-4-pentoxybenzene?
The canonical SMILES for 1-bromo-4-pentoxybenzene is CCCCCOc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-pentoxybenzene?
The InChIKey is ILLQRHZDICIFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-bromo-4-pentoxybenzene?
1-bromo-4-pentoxybenzene has a molecular weight of 243.14 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-pentoxybenzene is sourced from PubChem (CID 7016905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).