2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile

C9H9ClN6O — CID 62857208

IUPAC2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile
SMILESCCOc1nc(Cl)nc(N(CC#N)CC#N)n1
InChIInChI=1S/C9H9ClN6O/c1-2-17-9-14-7(10)13-8(15-9)16(5-3-11)6-4-12/h2,5-6H2,1H3
InChIKeyOVSXRMXIKACCCY-UHFFFAOYSA-N
MW252.66 g/mol
LogP0.78
Rot. Bonds5

About 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile

2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile (PubChem CID 62857208) has the molecular formula C9H9ClN6O and a molecular weight of 252.66 g/mol. Its IUPAC name is 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile
PubChem CID62857208
Molecular FormulaC9H9ClN6O
Molecular Weight252.66 g/mol
Exact Mass252.05
IUPAC Name2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile
SMILESCCOc1nc(Cl)nc(N(CC#N)CC#N)n1
InChIInChI=1S/C9H9ClN6O/c1-2-17-9-14-7(10)13-8(15-9)16(5-3-11)6-4-12/h2,5-6H2,1H3
InChIKeyOVSXRMXIKACCCY-UHFFFAOYSA-N
XLogP0.78
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile (CID 62857208) is 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile is CCOc1nc(Cl)nc(N(CC#N)CC#N)n1.
What is the InChIKey of 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is OVSXRMXIKACCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6O/c1-2-17-9-14-7(10)13-8(15-9)16(5-3-11)6-4-12/h2,5-6H2,1H3.
What are the key properties of 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile?
2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 252.66 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 62857208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).