1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile

C11H13ClN4 — CID 79084941

IUPAC1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1cccnc1Cl
InChIInChI=1S/C11H13ClN4/c12-11-9(2-1-3-15-11)8-16-5-4-14-7-10(16)6-13/h1-3,10,14H,4-5,7-8H2
InChIKeyAKINKITXVYJSBC-UHFFFAOYSA-N
MW236.71 g/mol
LogP1.03
Rot. Bonds2

About 1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile

1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile (PubChem CID 79084941) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile
PubChem CID79084941
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1cccnc1Cl
InChIInChI=1S/C11H13ClN4/c12-11-9(2-1-3-15-11)8-16-5-4-14-7-10(16)6-13/h1-3,10,14H,4-5,7-8H2
InChIKeyAKINKITXVYJSBC-UHFFFAOYSA-N
XLogP1.03
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile (CID 79084941) is 1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile is N#CC1CNCCN1Cc1cccnc1Cl.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile?
The InChIKey is AKINKITXVYJSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c12-11-9(2-1-3-15-11)8-16-5-4-14-7-10(16)6-13/h1-3,10,14H,4-5,7-8H2.
What are the key properties of 1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile?
1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile has a molecular weight of 236.71 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79084941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).