2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane

C19H20N2O3 — CID 161130958

IUPAC2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane
SMILESC.N#CCc1ccc(O)cc1.N#CCc1ccc2c(c1)COCO2
InChIInChI=1S/C10H9NO2.C8H7NO.CH4/c11-4-3-8-1-2-10-9(5-8)6-12-7-13-10;9-6-5-7-1-3-8(10)4-2-7;/h1-2,5H,3,6-7H2;1-4,10H,5H2;1H4
InChIKeyUMEFHGLTWHTEJN-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.71
Rot. Bonds2

About 2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane

2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane (PubChem CID 161130958) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane.

Molecular Properties

Compound Name2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane
PubChem CID161130958
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane
SMILESC.N#CCc1ccc(O)cc1.N#CCc1ccc2c(c1)COCO2
InChIInChI=1S/C10H9NO2.C8H7NO.CH4/c11-4-3-8-1-2-10-9(5-8)6-12-7-13-10;9-6-5-7-1-3-8(10)4-2-7;/h1-2,5H,3,6-7H2;1-4,10H,5H2;1H4
InChIKeyUMEFHGLTWHTEJN-UHFFFAOYSA-N
XLogP3.71
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxyphenyl)acetonitrile
CID 26548
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile
CID 84804529
N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 134012127
2-(2,2-dideuterio-1,3-benzodioxol-5-yl)acetonitrile
CID 140863830
1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine
CID 57288716
2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile
CID 159018024
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetonitrile
CID 12562356
4H-1,3-benzodioxin-7-ylmethanol
CID 55255556
2-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]acetonitrile
CID 65446556
2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile
CID 84785246
1,3-benzodioxol-5-ol;methane
CID 68940822

Frequently Asked Questions

What is the IUPAC name of 2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane?
The IUPAC name of 2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane (CID 161130958) is 2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane.
What is the SMILES notation for 2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane?
The canonical SMILES for 2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane is C.N#CCc1ccc(O)cc1.N#CCc1ccc2c(c1)COCO2.
What is the InChIKey of 2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane?
The InChIKey is UMEFHGLTWHTEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C8H7NO.CH4/c11-4-3-8-1-2-10-9(5-8)6-12-7-13-10;9-6-5-7-1-3-8(10)4-2-7;/h1-2,5H,3,6-7H2;1-4,10H,5H2;1H4.
What are the key properties of 2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane?
2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane has a molecular weight of 324.38 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane is sourced from PubChem (CID 161130958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).