2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile

C10H9ClN4 — CID 80629226

IUPAC2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ccc(CCl)cn1
InChIInChI=1S/C10H9ClN4/c11-7-9-1-2-10(14-8-9)15(5-3-12)6-4-13/h1-2,8H,5-7H2
InChIKeyCGQDNHXVWAJHLK-UHFFFAOYSA-N
MW220.66 g/mol
LogP1.67
Rot. Bonds4

About 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile

2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile (PubChem CID 80629226) has the molecular formula C10H9ClN4 and a molecular weight of 220.66 g/mol. Its IUPAC name is 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile
PubChem CID80629226
Molecular FormulaC10H9ClN4
Molecular Weight220.66 g/mol
Exact Mass220.05
IUPAC Name2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1ccc(CCl)cn1
InChIInChI=1S/C10H9ClN4/c11-7-9-1-2-10(14-8-9)15(5-3-12)6-4-13/h1-2,8H,5-7H2
InChIKeyCGQDNHXVWAJHLK-UHFFFAOYSA-N
XLogP1.67
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile (CID 80629226) is 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1ccc(CCl)cn1.
What is the InChIKey of 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is CGQDNHXVWAJHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4/c11-7-9-1-2-10(14-8-9)15(5-3-12)6-4-13/h1-2,8H,5-7H2.
What are the key properties of 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile?
2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 220.66 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(chloromethyl)-2-pyridinyl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 80629226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).