2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene

C13H14BrClO — CID 65176044

IUPAC2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene
SMILESCOc1ccc(CC2=CC(Cl)CC2)cc1Br
InChIInChI=1S/C13H14BrClO/c1-16-13-5-3-10(8-12(13)14)6-9-2-4-11(15)7-9/h3,5,7-8,11H,2,4,6H2,1H3
InChIKeyZOCAGRRRBMPOAN-UHFFFAOYSA-N
MW301.61 g/mol
LogP4.33
Rot. Bonds3

About 2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene

2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene (PubChem CID 65176044) has the molecular formula C13H14BrClO and a molecular weight of 301.61 g/mol. Its IUPAC name is 2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene
PubChem CID65176044
Molecular FormulaC13H14BrClO
Molecular Weight301.61 g/mol
Exact Mass299.99
IUPAC Name2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene
SMILESCOc1ccc(CC2=CC(Cl)CC2)cc1Br
InChIInChI=1S/C13H14BrClO/c1-16-13-5-3-10(8-12(13)14)6-9-2-4-11(15)7-9/h3,5,7-8,11H,2,4,6H2,1H3
InChIKeyZOCAGRRRBMPOAN-UHFFFAOYSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.61
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64507965
2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 63460223
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397707
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120433
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene
CID 64507816

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene (CID 65176044) is 2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene is COc1ccc(CC2=CC(Cl)CC2)cc1Br.
What is the InChIKey of 2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene?
The InChIKey is ZOCAGRRRBMPOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO/c1-16-13-5-3-10(8-12(13)14)6-9-2-4-11(15)7-9/h3,5,7-8,11H,2,4,6H2,1H3.
What are the key properties of 2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene?
2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene has a molecular weight of 301.61 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene is sourced from PubChem (CID 65176044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).