1-bromo-4-propoxybenzene

C9H11BrO — CID 2734198

IUPAC1-bromo-4-propoxybenzene
SMILESCCCOc1ccc(Br)cc1
InChIInChI=1S/C9H11BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3
InChIKeyVVPARGBRVKRZJC-UHFFFAOYSA-N
MW215.09 g/mol
LogP3.24
Rot. Bonds3

About 1-bromo-4-propoxybenzene

1-bromo-4-propoxybenzene (PubChem CID 2734198) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 1-bromo-4-propoxybenzene.

Molecular Properties

Compound Name1-bromo-4-propoxybenzene
PubChem CID2734198
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name1-bromo-4-propoxybenzene
SMILESCCCOc1ccc(Br)cc1
InChIInChI=1S/C9H11BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3
InChIKeyVVPARGBRVKRZJC-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-4-propoxybenzene 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-propoxybenzene?
The IUPAC name of 1-bromo-4-propoxybenzene (CID 2734198) is 1-bromo-4-propoxybenzene.
What is the SMILES notation for 1-bromo-4-propoxybenzene?
The canonical SMILES for 1-bromo-4-propoxybenzene is CCCOc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-propoxybenzene?
The InChIKey is VVPARGBRVKRZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3.
What are the key properties of 1-bromo-4-propoxybenzene?
1-bromo-4-propoxybenzene has a molecular weight of 215.09 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propoxybenzene is sourced from PubChem (CID 2734198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).