2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile

C14H16N2O2 — CID 102359044

IUPAC2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile
SMILESCCOc1cc(CC#N)c(CC#N)cc1OCC
InChIInChI=1S/C14H16N2O2/c1-3-17-13-9-11(5-7-15)12(6-8-16)10-14(13)18-4-2/h9-10H,3-6H2,1-2H3
InChIKeyQOMPJZALDRKTKT-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.62
Rot. Bonds6

About 2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile

2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile (PubChem CID 102359044) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile
PubChem CID102359044
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile
SMILESCCOc1cc(CC#N)c(CC#N)cc1OCC
InChIInChI=1S/C14H16N2O2/c1-3-17-13-9-11(5-7-15)12(6-8-16)10-14(13)18-4-2/h9-10H,3-6H2,1-2H3
InChIKeyQOMPJZALDRKTKT-UHFFFAOYSA-N
XLogP2.62
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile
CID 102359045
2-(2-ethoxy-5-hydrazinylphenyl)acetonitrile
CID 131191413
2-(4-ethoxy-2-fluorophenyl)acetonitrile
CID 84767796
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile
CID 170997989
2-(3,9-diethoxyphenazin-2-yl)acetonitrile
CID 10494934
1,4-bis(bromomethyl)-2,5-diethoxybenzene
CID 22590203
2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile
CID 640270
4-(cyanomethyl)-2-ethoxybenzoic acid
CID 21261767
2-[6-(2-ethoxyphenyl)-2-ethyl-3-oxopyridazin-4-yl]acetonitrile
CID 82444996
2-(4-ethoxy-2,6-difluorophenyl)acetonitrile
CID 46737617
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
3-(2-ethoxyphenyl)propanenitrile
CID 53434291

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile?
The IUPAC name of 2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile (CID 102359044) is 2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile?
The canonical SMILES for 2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile is CCOc1cc(CC#N)c(CC#N)cc1OCC.
What is the InChIKey of 2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile?
The InChIKey is QOMPJZALDRKTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-17-13-9-11(5-7-15)12(6-8-16)10-14(13)18-4-2/h9-10H,3-6H2,1-2H3.
What are the key properties of 2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile?
2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile has a molecular weight of 244.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile is sourced from PubChem (CID 102359044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).