3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile

C12H12BrNO2 — CID 116929943

IUPAC3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
SMILESCOc1ccc(Br)cc1CC1(C#N)COC1
InChIInChI=1S/C12H12BrNO2/c1-15-11-3-2-10(13)4-9(11)5-12(6-14)7-16-8-12/h2-4H,5,7-8H2,1H3
InChIKeyZCGYZTAOSYYMGL-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.54
Rot. Bonds3

About 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile

3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile (PubChem CID 116929943) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
PubChem CID116929943
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
SMILESCOc1ccc(Br)cc1CC1(C#N)COC1
InChIInChI=1S/C12H12BrNO2/c1-15-11-3-2-10(13)4-9(11)5-12(6-14)7-16-8-12/h2-4H,5,7-8H2,1H3
InChIKeyZCGYZTAOSYYMGL-UHFFFAOYSA-N
XLogP2.54
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-methoxy-5-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929919
3-[(5-ethyl-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929960
1-[(5-ethyl-2-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837091
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247965
3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759
1-[3-[(5-bromo-2-methoxyphenyl)methyl]oxolan-3-yl]-N-methylmethanamine
CID 62718338
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclopropyl]methanol
CID 66023451
4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
CID 62906299
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methanol
CID 66026762
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile (CID 116929943) is 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile is COc1ccc(Br)cc1CC1(C#N)COC1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile?
The InChIKey is ZCGYZTAOSYYMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-15-11-3-2-10(13)4-9(11)5-12(6-14)7-16-8-12/h2-4H,5,7-8H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile?
3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile has a molecular weight of 282.14 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116929943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).