1-bromo-2-methyl-3-(propoxymethyl)benzene

C11H15BrO — CID 70271929

IUPAC1-bromo-2-methyl-3-(propoxymethyl)benzene
SMILESCCCOCc1cccc(Br)c1C
InChIInChI=1S/C11H15BrO/c1-3-7-13-8-10-5-4-6-11(12)9(10)2/h4-6H,3,7-8H2,1-2H3
InChIKeyCFQOHLQBIWFJOG-UHFFFAOYSA-N
MW243.14 g/mol
LogP3.68
Rot. Bonds4

About 1-bromo-2-methyl-3-(propoxymethyl)benzene

1-bromo-2-methyl-3-(propoxymethyl)benzene (PubChem CID 70271929) has the molecular formula C11H15BrO and a molecular weight of 243.14 g/mol. Its IUPAC name is 1-bromo-2-methyl-3-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-3-(propoxymethyl)benzene
PubChem CID70271929
Molecular FormulaC11H15BrO
Molecular Weight243.14 g/mol
Exact Mass242.03
IUPAC Name1-bromo-2-methyl-3-(propoxymethyl)benzene
SMILESCCCOCc1cccc(Br)c1C
InChIInChI=1S/C11H15BrO/c1-3-7-13-8-10-5-4-6-11(12)9(10)2/h4-6H,3,7-8H2,1-2H3
InChIKeyCFQOHLQBIWFJOG-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-3-(propoxymethyl)benzene?
The IUPAC name of 1-bromo-2-methyl-3-(propoxymethyl)benzene (CID 70271929) is 1-bromo-2-methyl-3-(propoxymethyl)benzene.
What is the SMILES notation for 1-bromo-2-methyl-3-(propoxymethyl)benzene?
The canonical SMILES for 1-bromo-2-methyl-3-(propoxymethyl)benzene is CCCOCc1cccc(Br)c1C.
What is the InChIKey of 1-bromo-2-methyl-3-(propoxymethyl)benzene?
The InChIKey is CFQOHLQBIWFJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO/c1-3-7-13-8-10-5-4-6-11(12)9(10)2/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 1-bromo-2-methyl-3-(propoxymethyl)benzene?
1-bromo-2-methyl-3-(propoxymethyl)benzene has a molecular weight of 243.14 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-3-(propoxymethyl)benzene is sourced from PubChem (CID 70271929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).