1-(5-bromopentyl)-2-methoxybenzene

C12H17BrO — CID 18786551

IUPAC1-(5-bromopentyl)-2-methoxybenzene
SMILESCOc1ccccc1CCCCCBr
InChIInChI=1S/C12H17BrO/c1-14-12-9-5-4-8-11(12)7-3-2-6-10-13/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyBGRSVNUXJDNVGW-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.80
Rot. Bonds6

About 1-(5-bromopentyl)-2-methoxybenzene

1-(5-bromopentyl)-2-methoxybenzene (PubChem CID 18786551) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(5-bromopentyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(5-bromopentyl)-2-methoxybenzene
PubChem CID18786551
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(5-bromopentyl)-2-methoxybenzene
SMILESCOc1ccccc1CCCCCBr
InChIInChI=1S/C12H17BrO/c1-14-12-9-5-4-8-11(12)7-3-2-6-10-13/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyBGRSVNUXJDNVGW-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentyl)-2-methoxybenzene?
The IUPAC name of 1-(5-bromopentyl)-2-methoxybenzene (CID 18786551) is 1-(5-bromopentyl)-2-methoxybenzene.
What is the SMILES notation for 1-(5-bromopentyl)-2-methoxybenzene?
The canonical SMILES for 1-(5-bromopentyl)-2-methoxybenzene is COc1ccccc1CCCCCBr.
What is the InChIKey of 1-(5-bromopentyl)-2-methoxybenzene?
The InChIKey is BGRSVNUXJDNVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-14-12-9-5-4-8-11(12)7-3-2-6-10-13/h4-5,8-9H,2-3,6-7,10H2,1H3.
What are the key properties of 1-(5-bromopentyl)-2-methoxybenzene?
1-(5-bromopentyl)-2-methoxybenzene has a molecular weight of 257.17 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentyl)-2-methoxybenzene is sourced from PubChem (CID 18786551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).