3-chloro-6-(hexylamino)pyridine-2-carbonitrile

C12H16ClN3 — CID 56583872

IUPAC3-chloro-6-(hexylamino)pyridine-2-carbonitrile
SMILESCCCCCCNc1ccc(Cl)c(C#N)n1
InChIInChI=1S/C12H16ClN3/c1-2-3-4-5-8-15-12-7-6-10(13)11(9-14)16-12/h6-7H,2-5,8H2,1H3,(H,15,16)
InChIKeyJHHPTXFDTQKEMM-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.60
Rot. Bonds6

About 3-chloro-6-(hexylamino)pyridine-2-carbonitrile

3-chloro-6-(hexylamino)pyridine-2-carbonitrile (PubChem CID 56583872) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-chloro-6-(hexylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-(hexylamino)pyridine-2-carbonitrile
PubChem CID56583872
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name3-chloro-6-(hexylamino)pyridine-2-carbonitrile
SMILESCCCCCCNc1ccc(Cl)c(C#N)n1
InChIInChI=1S/C12H16ClN3/c1-2-3-4-5-8-15-12-7-6-10(13)11(9-14)16-12/h6-7H,2-5,8H2,1H3,(H,15,16)
InChIKeyJHHPTXFDTQKEMM-UHFFFAOYSA-N
XLogP3.60
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(hexylamino)pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-(hexylamino)pyridine-2-carbonitrile (CID 56583872) is 3-chloro-6-(hexylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-(hexylamino)pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-(hexylamino)pyridine-2-carbonitrile is CCCCCCNc1ccc(Cl)c(C#N)n1.
What is the InChIKey of 3-chloro-6-(hexylamino)pyridine-2-carbonitrile?
The InChIKey is JHHPTXFDTQKEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-2-3-4-5-8-15-12-7-6-10(13)11(9-14)16-12/h6-7H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 3-chloro-6-(hexylamino)pyridine-2-carbonitrile?
3-chloro-6-(hexylamino)pyridine-2-carbonitrile has a molecular weight of 237.73 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(hexylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 56583872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).