2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile

C9H7ClN4 — CID 63588583

IUPAC2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1cccc(Cl)n1
InChIInChI=1S/C9H7ClN4/c10-8-2-1-3-9(13-8)14(6-4-11)7-5-12/h1-3H,6-7H2
InChIKeyINTPNKBEYUSKQF-UHFFFAOYSA-N
MW206.64 g/mol
LogP1.59
Rot. Bonds3

About 2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile

2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile (PubChem CID 63588583) has the molecular formula C9H7ClN4 and a molecular weight of 206.64 g/mol. Its IUPAC name is 2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile
PubChem CID63588583
Molecular FormulaC9H7ClN4
Molecular Weight206.64 g/mol
Exact Mass206.04
IUPAC Name2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1cccc(Cl)n1
InChIInChI=1S/C9H7ClN4/c10-8-2-1-3-9(13-8)14(6-4-11)7-5-12/h1-3H,6-7H2
InChIKeyINTPNKBEYUSKQF-UHFFFAOYSA-N
XLogP1.59
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.64
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[(6-chloro-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-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile (CID 63588583) is 2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1cccc(Cl)n1.
What is the InChIKey of 2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is INTPNKBEYUSKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4/c10-8-2-1-3-9(13-8)14(6-4-11)7-5-12/h1-3H,6-7H2.
What are the key properties of 2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile?
2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 206.64 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 63588583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).