2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile

C12H12N4O2 — CID 114183107

IUPAC2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNCc2ncon2)c1
InChIInChI=1S/C12H12N4O2/c13-4-5-17-11-3-1-2-10(6-11)7-14-8-12-15-9-18-16-12/h1-3,6,9,14H,5,7-8H2
InChIKeyHQALPHOATMMGIE-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.26
Rot. Bonds6

About 2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile

2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile (PubChem CID 114183107) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile
PubChem CID114183107
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNCc2ncon2)c1
InChIInChI=1S/C12H12N4O2/c13-4-5-17-11-3-1-2-10(6-11)7-14-8-12-15-9-18-16-12/h1-3,6,9,14H,5,7-8H2
InChIKeyHQALPHOATMMGIE-UHFFFAOYSA-N
XLogP1.26
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-ethoxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106394000
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 106370104
2-[3-[(1H-pyrazol-5-ylmethylamino)methyl]phenoxy]acetonitrile
CID 61286262
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
2-[3-[(oxan-4-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63725761
2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
CID 54895420
2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile
CID 115625315
2-[3-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 103005192
2-[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]acetonitrile
CID 81130666
4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
CID 54920383
2-[3-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenoxy]acetonitrile
CID 66169023

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile (CID 114183107) is 2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNCc2ncon2)c1.
What is the InChIKey of 2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile?
The InChIKey is HQALPHOATMMGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-4-5-17-11-3-1-2-10(6-11)7-14-8-12-15-9-18-16-12/h1-3,6,9,14H,5,7-8H2.
What are the key properties of 2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile?
2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile has a molecular weight of 244.25 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 114183107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).