2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile

C10H9ClN4 — CID 62469809

IUPAC2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)Cc1ccnc(Cl)c1
InChIInChI=1S/C10H9ClN4/c11-10-7-9(1-4-14-10)8-15(5-2-12)6-3-13/h1,4,7H,5-6,8H2
InChIKeyRXXQQNGTPKRKGJ-UHFFFAOYSA-N
MW220.66 g/mol
LogP1.58
Rot. Bonds4

About 2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile

2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile (PubChem CID 62469809) has the molecular formula C10H9ClN4 and a molecular weight of 220.66 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile
PubChem CID62469809
Molecular FormulaC10H9ClN4
Molecular Weight220.66 g/mol
Exact Mass220.05
IUPAC Name2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)Cc1ccnc(Cl)c1
InChIInChI=1S/C10H9ClN4/c11-10-7-9(1-4-14-10)8-15(5-2-12)6-3-13/h1,4,7H,5-6,8H2
InChIKeyRXXQQNGTPKRKGJ-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile (CID 62469809) is 2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)Cc1ccnc(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile?
The InChIKey is RXXQQNGTPKRKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4/c11-10-7-9(1-4-14-10)8-15(5-2-12)6-3-13/h1,4,7H,5-6,8H2.
What are the key properties of 2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile?
2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile has a molecular weight of 220.66 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 62469809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).