5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene

C10H13BrO3 — CID 71752807

IUPAC5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
SMILES[13CH3]Oc1cc(CBr)cc(O[13CH3])c1O[13CH3]
InChIInChI=1S/C10H13BrO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3/i1+1,2+1,3+1
InChIKeyQEGDRYOJTONTLO-VMIGTVKRSA-N
MW264.09 g/mol
LogP2.61
Rot. Bonds4

About 5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene

5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene (PubChem CID 71752807) has the molecular formula C10H13BrO3 and a molecular weight of 264.09 g/mol. Its IUPAC name is 5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene.

Molecular Properties

Compound Name5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
PubChem CID71752807
Molecular FormulaC10H13BrO3
Molecular Weight264.09 g/mol
Exact Mass263.01
IUPAC Name5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
SMILES[13CH3]Oc1cc(CBr)cc(O[13CH3])c1O[13CH3]
InChIInChI=1S/C10H13BrO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3/i1+1,2+1,3+1
InChIKeyQEGDRYOJTONTLO-VMIGTVKRSA-N
XLogP2.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-2-ethoxy-1,3-dimethoxybenzene
CID 43516810
5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 102253112
5-(10-bromodecyl)-1,2,3-trimethoxybenzene
CID 156501832
2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile
CID 43516832
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
2-(3,4,5-trimethoxyphenyl)ethylsilane
CID 175460216
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855
2-[[4-(bromomethyl)-2,6-dimethoxyphenoxy]methyl]pyrimidine
CID 62700324
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene?
The IUPAC name of 5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene (CID 71752807) is 5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene.
What is the SMILES notation for 5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene?
The canonical SMILES for 5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene is [13CH3]Oc1cc(CBr)cc(O[13CH3])c1O[13CH3].
What is the InChIKey of 5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene?
The InChIKey is QEGDRYOJTONTLO-VMIGTVKRSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3/i1+1,2+1,3+1.
What are the key properties of 5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene?
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene has a molecular weight of 264.09 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene is sourced from PubChem (CID 71752807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).