2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile

C7H4ClN5O2 — CID 3071535

IUPAC2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile
SMILESN#CCOc1nc(Cl)nc(OCC#N)n1
InChIInChI=1S/C7H4ClN5O2/c8-5-11-6(14-3-1-9)13-7(12-5)15-4-2-10/h3-4H2
InChIKeyKTMWJVACBBGZQP-UHFFFAOYSA-N
MW225.59 g/mol
LogP0.33
Rot. Bonds4

About 2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile

2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile (PubChem CID 3071535) has the molecular formula C7H4ClN5O2 and a molecular weight of 225.59 g/mol. Its IUPAC name is 2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile
PubChem CID3071535
Molecular FormulaC7H4ClN5O2
Molecular Weight225.59 g/mol
Exact Mass225.01
IUPAC Name2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile
SMILESN#CCOc1nc(Cl)nc(OCC#N)n1
InChIInChI=1S/C7H4ClN5O2/c8-5-11-6(14-3-1-9)13-7(12-5)15-4-2-10/h3-4H2
InChIKeyKTMWJVACBBGZQP-UHFFFAOYSA-N
XLogP0.33
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.59
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,4,6-Tricyanomethoxy-s-triazine
CID 120443
Acetonitrile, ((4,6-diazido-1,3,5-triazin-2-yl)oxy)-
CID 3080210
Acetonitrile, ((4,6-dichloro-1,3,5-triazin-2-yl)oxy)-
CID 3071534
Acetonitrile, 2,2'-((6-azido-1,3,5-triazine-2,4-diyl)bis(oxy))bis-
CID 3071541
2-Chloro-4,6-diethoxy-1,3,5-triazine
CID 35649
s-Triazine, 2-amino-4-chloro-6-ethoxy-
CID 167705
3-[(4,6-Dichloro-1,3,5-triazin-2-yl)oxy]propanenitrile
CID 12591584
2-Chloro-4-ethoxy-6-methoxy-1,3,5-triazine
CID 19010699
CID 60126216
CID 60126216
2-[[4-Amino-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile
CID 3125395
3-[4-(2-Cyanoethoxy)-6-methoxy-1,3,5-triazin-2-yloxy]propanenitrile
CID 3858116
3-[(4,6-Diethoxy-1,3,5-triazin-2-yl)oxy]propanenitrile
CID 5086514

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The IUPAC name of 2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile (CID 3071535) is 2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile is N#CCOc1nc(Cl)nc(OCC#N)n1.
What is the InChIKey of 2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile?
The InChIKey is KTMWJVACBBGZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN5O2/c8-5-11-6(14-3-1-9)13-7(12-5)15-4-2-10/h3-4H2.
What are the key properties of 2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile?
2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile has a molecular weight of 225.59 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(cyanomethoxy)-1,3,5-triazin-2-yl]oxy]acetonitrile is sourced from PubChem (CID 3071535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).