1-bromo-3-(cyclobuten-1-ylmethoxy)benzene

C11H11BrO — CID 99992080

IUPAC1-bromo-3-(cyclobuten-1-ylmethoxy)benzene
SMILESBrc1cccc(OCC2=CCC2)c1
InChIInChI=1S/C11H11BrO/c12-10-5-2-6-11(7-10)13-8-9-3-1-4-9/h2-3,5-7H,1,4,8H2
InChIKeyWALATRMBFKPYBD-UHFFFAOYSA-N
MW239.11 g/mol
LogP3.55
Rot. Bonds3

About 1-bromo-3-(cyclobuten-1-ylmethoxy)benzene

1-bromo-3-(cyclobuten-1-ylmethoxy)benzene (PubChem CID 99992080) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is 1-bromo-3-(cyclobuten-1-ylmethoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-(cyclobuten-1-ylmethoxy)benzene
PubChem CID99992080
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name1-bromo-3-(cyclobuten-1-ylmethoxy)benzene
SMILESBrc1cccc(OCC2=CCC2)c1
InChIInChI=1S/C11H11BrO/c12-10-5-2-6-11(7-10)13-8-9-3-1-4-9/h2-3,5-7H,1,4,8H2
InChIKeyWALATRMBFKPYBD-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
1-bromo-3-ethoxybenzene;ethane
CID 143900364
5-bromo-2-[(3-bromophenoxy)methyl]pyridine
CID 104797443
5-[(3-bromophenoxy)methyl]-2-methylphenol
CID 117221825
2-[(3-bromophenoxy)methyl]-1-benzofuran-7-ol
CID 117182804
3-[(3-bromophenoxy)methyl]furan
CID 83171988
1-[5-[(3-bromophenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62459188
2-[2-[(3-bromophenoxy)methyl]phenyl]-N-methylethanamine
CID 115464862
6-[(3-bromophenoxy)methyl]-N-methylpyridin-2-amine
CID 79239184
4-[(3-bromophenoxy)methyl]-1-methylpyrazole
CID 28782443
[5-[(3-bromophenoxy)methyl]furan-2-yl]methanamine
CID 62459720
6-[(3-bromophenoxy)methyl]pyridin-2-amine
CID 79239271

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(cyclobuten-1-ylmethoxy)benzene?
The IUPAC name of 1-bromo-3-(cyclobuten-1-ylmethoxy)benzene (CID 99992080) is 1-bromo-3-(cyclobuten-1-ylmethoxy)benzene.
What is the SMILES notation for 1-bromo-3-(cyclobuten-1-ylmethoxy)benzene?
The canonical SMILES for 1-bromo-3-(cyclobuten-1-ylmethoxy)benzene is Brc1cccc(OCC2=CCC2)c1.
What is the InChIKey of 1-bromo-3-(cyclobuten-1-ylmethoxy)benzene?
The InChIKey is WALATRMBFKPYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO/c12-10-5-2-6-11(7-10)13-8-9-3-1-4-9/h2-3,5-7H,1,4,8H2.
What are the key properties of 1-bromo-3-(cyclobuten-1-ylmethoxy)benzene?
1-bromo-3-(cyclobuten-1-ylmethoxy)benzene has a molecular weight of 239.11 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(cyclobuten-1-ylmethoxy)benzene is sourced from PubChem (CID 99992080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).