5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole

C11H12Br2N4O2 — CID 107044085

IUPAC5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole
SMILESCOc1cc(CBr)cc(Br)c1OCc1nnn(C)n1
InChIInChI=1S/C11H12Br2N4O2/c1-17-15-10(14-16-17)6-19-11-8(13)3-7(5-12)4-9(11)18-2/h3-4H,5-6H2,1-2H3
InChIKeyQNQPAPXHHDTTLP-UHFFFAOYSA-N
MW392.05 g/mol
LogP2.46
Rot. Bonds5

About 5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole

5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole (PubChem CID 107044085) has the molecular formula C11H12Br2N4O2 and a molecular weight of 392.05 g/mol. Its IUPAC name is 5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole
PubChem CID107044085
Molecular FormulaC11H12Br2N4O2
Molecular Weight392.05 g/mol
Exact Mass389.93
IUPAC Name5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole
SMILESCOc1cc(CBr)cc(Br)c1OCc1nnn(C)n1
InChIInChI=1S/C11H12Br2N4O2/c1-17-15-10(14-16-17)6-19-11-8(13)3-7(5-12)4-9(11)18-2/h3-4H,5-6H2,1-2H3
InChIKeyQNQPAPXHHDTTLP-UHFFFAOYSA-N
XLogP2.46
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.05
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-5-methoxy-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanamine
CID 107041278
5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole
CID 107044049
[3,5-dimethoxy-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanol
CID 107043819
3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040854
2-[2-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528447
2-[[4-(bromomethyl)-2,6-dimethoxyphenoxy]methyl]pyrimidine
CID 62700324
5-[(2-bromophenoxy)methyl]-2-methyltetrazole
CID 107043106
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
CID 43622757
3-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 43622762
1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene
CID 82916368
3-methoxy-2-[(2-methyltetrazol-5-yl)methoxy]benzoic acid
CID 107040946

Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole?
The IUPAC name of 5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole (CID 107044085) is 5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole?
The canonical SMILES for 5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole is COc1cc(CBr)cc(Br)c1OCc1nnn(C)n1.
What is the InChIKey of 5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole?
The InChIKey is QNQPAPXHHDTTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N4O2/c1-17-15-10(14-16-17)6-19-11-8(13)3-7(5-12)4-9(11)18-2/h3-4H,5-6H2,1-2H3.
What are the key properties of 5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole?
5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole has a molecular weight of 392.05 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole is sourced from PubChem (CID 107044085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).