3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile

C12H13NO2 — CID 116930034

IUPAC3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile
SMILESCOc1cccc(CC2(C#N)COC2)c1
InChIInChI=1S/C12H13NO2/c1-14-11-4-2-3-10(5-11)6-12(7-13)8-15-9-12/h2-5H,6,8-9H2,1H3
InChIKeyBQRGVHSDTDKXQX-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.78
Rot. Bonds3

About 3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile

3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile (PubChem CID 116930034) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile
PubChem CID116930034
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile
SMILESCOc1cccc(CC2(C#N)COC2)c1
InChIInChI=1S/C12H13NO2/c1-14-11-4-2-3-10(5-11)6-12(7-13)8-15-9-12/h2-5H,6,8-9H2,1H3
InChIKeyBQRGVHSDTDKXQX-UHFFFAOYSA-N
XLogP1.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65389386
3-[[2-(3-methoxyphenyl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248223
1-[(3-methoxyphenyl)methyl]cyclopropan-1-ol
CID 62669869
3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929963
cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile
CID 100957093
1-[(1-fluorocyclobutyl)methyl]-3-methoxybenzene
CID 84720329
7-[(3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97374489
3-[(5-bromo-2-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116929943
2-[(3-methoxyphenyl)methyl]-1,3-dihydroinden-2-ol
CID 65147763
2-[2-(3-methoxyphenyl)ethyl]-2-methyloxirane
CID 58065884
(3S,4S)-3,4-bis[(3-methoxyphenyl)methyl]oxolane
CID 10267530
1-[[1-(chloromethyl)cyclopentyl]methyl]-3-methoxybenzene
CID 66034461

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile (CID 116930034) is 3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile is COc1cccc(CC2(C#N)COC2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile?
The InChIKey is BQRGVHSDTDKXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-14-11-4-2-3-10(5-11)6-12(7-13)8-15-9-12/h2-5H,6,8-9H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile?
3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile has a molecular weight of 203.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116930034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).