1-bromo-3-(5-bromopentoxymethyl)benzene

C12H16Br2O — CID 82828091

IUPAC1-bromo-3-(5-bromopentoxymethyl)benzene
SMILESBrCCCCCOCc1cccc(Br)c1
InChIInChI=1S/C12H16Br2O/c13-7-2-1-3-8-15-10-11-5-4-6-12(14)9-11/h4-6,9H,1-3,7-8,10H2
InChIKeyFISNXPPFKWFWCK-UHFFFAOYSA-N
MW336.07 g/mol
LogP4.53
Rot. Bonds7

About 1-bromo-3-(5-bromopentoxymethyl)benzene

1-bromo-3-(5-bromopentoxymethyl)benzene (PubChem CID 82828091) has the molecular formula C12H16Br2O and a molecular weight of 336.07 g/mol. Its IUPAC name is 1-bromo-3-(5-bromopentoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(5-bromopentoxymethyl)benzene
PubChem CID82828091
Molecular FormulaC12H16Br2O
Molecular Weight336.07 g/mol
Exact Mass333.96
IUPAC Name1-bromo-3-(5-bromopentoxymethyl)benzene
SMILESBrCCCCCOCc1cccc(Br)c1
InChIInChI=1S/C12H16Br2O/c13-7-2-1-3-8-15-10-11-5-4-6-12(14)9-11/h4-6,9H,1-3,7-8,10H2
InChIKeyFISNXPPFKWFWCK-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.07
LogP ≤ 54.53
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

4-[(3-bromophenyl)methoxy]butane-1-thiol
CID 82826547
1-bromo-3-(3-chloropropoxymethyl)benzene
CID 82828412
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
5-[(3-bromophenyl)methoxy]pentane-1-sulfonamide
CID 82826620
1-(9-bromononoxymethyl)-3-methoxybenzene
CID 105343271
1-bromo-3-(4-methylpentoxymethyl)benzene
CID 55219648
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
1-bromo-3-(propoxymethyl)benzene
CID 57057286
3-[(3-bromophenyl)methoxy]propane-1-sulfonamide
CID 82826920
6-[(3-bromophenyl)methoxy]hexan-3-one
CID 106802152
1-iodo-3-[10-[(3-iodophenyl)methoxy]decoxymethyl]benzene
CID 101169604

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(5-bromopentoxymethyl)benzene?
The IUPAC name of 1-bromo-3-(5-bromopentoxymethyl)benzene (CID 82828091) is 1-bromo-3-(5-bromopentoxymethyl)benzene.
What is the SMILES notation for 1-bromo-3-(5-bromopentoxymethyl)benzene?
The canonical SMILES for 1-bromo-3-(5-bromopentoxymethyl)benzene is BrCCCCCOCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(5-bromopentoxymethyl)benzene?
The InChIKey is FISNXPPFKWFWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O/c13-7-2-1-3-8-15-10-11-5-4-6-12(14)9-11/h4-6,9H,1-3,7-8,10H2.
What are the key properties of 1-bromo-3-(5-bromopentoxymethyl)benzene?
1-bromo-3-(5-bromopentoxymethyl)benzene has a molecular weight of 336.07 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(5-bromopentoxymethyl)benzene is sourced from PubChem (CID 82828091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).