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

C11H13BrN4O2 — CID 107044049

IUPAC5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole
SMILESCOc1cc(CBr)ccc1OCc1nnn(C)n1
InChIInChI=1S/C11H13BrN4O2/c1-16-14-11(13-15-16)7-18-9-4-3-8(6-12)5-10(9)17-2/h3-5H,6-7H2,1-2H3
InChIKeyBZQAYANAESJCIZ-UHFFFAOYSA-N
MW313.16 g/mol
LogP1.69
Rot. Bonds5

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

5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole (PubChem CID 107044049) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole
PubChem CID107044049
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole
SMILESCOc1cc(CBr)ccc1OCc1nnn(C)n1
InChIInChI=1S/C11H13BrN4O2/c1-16-14-11(13-15-16)7-18-9-4-3-8(6-12)5-10(9)17-2/h3-5H,6-7H2,1-2H3
InChIKeyBZQAYANAESJCIZ-UHFFFAOYSA-N
XLogP1.69
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.69
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

5-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]-2-methyltetrazole
CID 107044085
2-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]pyrimidine
CID 62699007
(1S)-1-[3-methoxy-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]ethanamine
CID 107041458
5-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-2-methyltetrazole
CID 107044026
4-methoxy-3-[(2-methyltetrazol-5-yl)methoxy]benzoic acid
CID 107040973
[3-bromo-5-methoxy-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanamine
CID 107041278
[3,5-dimethoxy-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanol
CID 107043819
N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine
CID 107041356
5-[(4-bromo-2-methylphenoxy)methyl]-2-methyltetrazole
CID 107043113
4-(bromomethyl)-1-[(4-bromophenyl)methoxy]-2-methoxybenzene
CID 43141748
[3-fluoro-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanol
CID 107690642
5-[(2-bromophenoxy)methyl]-2-methyltetrazole
CID 107043106

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole?
The IUPAC name of 5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole (CID 107044049) is 5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole.
What is the SMILES notation for 5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole?
The canonical SMILES for 5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole is COc1cc(CBr)ccc1OCc1nnn(C)n1.
What is the InChIKey of 5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole?
The InChIKey is BZQAYANAESJCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-16-14-11(13-15-16)7-18-9-4-3-8(6-12)5-10(9)17-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole?
5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole has a molecular weight of 313.16 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole is sourced from PubChem (CID 107044049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).