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

C16H20N2O2 — CID 102359045

IUPAC2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile
SMILESCCCOc1cc(CC#N)c(CC#N)cc1OCCC
InChIInChI=1S/C16H20N2O2/c1-3-9-19-15-11-13(5-7-17)14(6-8-18)12-16(15)20-10-4-2/h11-12H,3-6,9-10H2,1-2H3
InChIKeyJEGWHIUPSYULRC-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.40
Rot. Bonds8

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

2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile (PubChem CID 102359045) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile
PubChem CID102359045
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile
SMILESCCCOc1cc(CC#N)c(CC#N)cc1OCCC
InChIInChI=1S/C16H20N2O2/c1-3-9-19-15-11-13(5-7-17)14(6-8-18)12-16(15)20-10-4-2/h11-12H,3-6,9-10H2,1-2H3
InChIKeyJEGWHIUPSYULRC-UHFFFAOYSA-N
XLogP3.40
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile
CID 102359044
2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile
CID 157363147
2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile
CID 640270
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
2-(2-pentoxyphenyl)acetonitrile
CID 19869712
2,3,6,7-tetrapropoxyanthracene
CID 102343273
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
propyl 4-(cyanomethyl)-2-propoxybenzoate
CID 21261905
2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile
CID 171559913
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile?
The IUPAC name of 2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile (CID 102359045) is 2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile?
The canonical SMILES for 2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile is CCCOc1cc(CC#N)c(CC#N)cc1OCCC.
What is the InChIKey of 2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile?
The InChIKey is JEGWHIUPSYULRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-9-19-15-11-13(5-7-17)14(6-8-18)12-16(15)20-10-4-2/h11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile?
2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile has a molecular weight of 272.35 g/mol, XLogP of 3.40, 8 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-dipropoxyphenyl]acetonitrile is sourced from PubChem (CID 102359045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).