2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile

C11H11Cl3N4 — CID 538173

IUPAC2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile
SMILESN#Cc1c(Cl)c(Cl)nc(N2CCCNCC2)c1Cl
InChIInChI=1S/C11H11Cl3N4/c12-8-7(6-15)9(13)11(17-10(8)14)18-4-1-2-16-3-5-18/h16H,1-5H2
InChIKeyHOPCRPJOSCCCFJ-UHFFFAOYSA-N
MW305.60 g/mol
LogP2.71
Rot. Bonds1

About 2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile

2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile (PubChem CID 538173) has the molecular formula C11H11Cl3N4 and a molecular weight of 305.60 g/mol. Its IUPAC name is 2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile
PubChem CID538173
Molecular FormulaC11H11Cl3N4
Molecular Weight305.60 g/mol
Exact Mass304.00
IUPAC Name2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile
SMILESN#Cc1c(Cl)c(Cl)nc(N2CCCNCC2)c1Cl
InChIInChI=1S/C11H11Cl3N4/c12-8-7(6-15)9(13)11(17-10(8)14)18-4-1-2-16-3-5-18/h16H,1-5H2
InChIKeyHOPCRPJOSCCCFJ-UHFFFAOYSA-N
XLogP2.71
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 52.71
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 2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile?
The IUPAC name of 2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile (CID 538173) is 2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile?
The canonical SMILES for 2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile is N#Cc1c(Cl)c(Cl)nc(N2CCCNCC2)c1Cl.
What is the InChIKey of 2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile?
The InChIKey is HOPCRPJOSCCCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N4/c12-8-7(6-15)9(13)11(17-10(8)14)18-4-1-2-16-3-5-18/h16H,1-5H2.
What are the key properties of 2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile?
2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile has a molecular weight of 305.60 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-(1,4-diazepan-1-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 538173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).