2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile

C13H15NO2 — CID 117169508

IUPAC2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESCc1cccc(CC2OCC(CC#N)O2)c1
InChIInChI=1S/C13H15NO2/c1-10-3-2-4-11(7-10)8-13-15-9-12(16-13)5-6-14/h2-4,7,12-13H,5,8-9H2,1H3
InChIKeyLRFVEZPEXYYWJF-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.19
Rot. Bonds3

About 2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile

2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 117169508) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
PubChem CID117169508
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESCc1cccc(CC2OCC(CC#N)O2)c1
InChIInChI=1S/C13H15NO2/c1-10-3-2-4-11(7-10)8-13-15-9-12(16-13)5-6-14/h2-4,7,12-13H,5,8-9H2,1H3
InChIKeyLRFVEZPEXYYWJF-UHFFFAOYSA-N
XLogP2.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169511
2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169699
2-[3-(3-methylphenyl)propyl]oxirane
CID 10931973
3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169531
4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane
CID 79022072
4-[(3-methylphenyl)methyl]oxolan-3-amine
CID 83484011
2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
CID 131858747
2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 82134116
2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 117170025
2-[(3-tert-butylphenyl)methyl]oxirane
CID 54005410
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;1,3-xylene
CID 126511463
1-methyl-3-[(3-methylcyclopentyl)methyl]benzene
CID 123940135

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile (CID 117169508) is 2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile is Cc1cccc(CC2OCC(CC#N)O2)c1.
What is the InChIKey of 2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is LRFVEZPEXYYWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-3-2-4-11(7-10)8-13-15-9-12(16-13)5-6-14/h2-4,7,12-13H,5,8-9H2,1H3.
What are the key properties of 2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 117169508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).