5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile

C12H11ClN4 — CID 84598906

IUPAC5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCCc2ccc[nH]2)c(Cl)c1
InChIInChI=1S/C12H11ClN4/c13-11-6-9(7-14)8-17-12(11)16-5-3-10-2-1-4-15-10/h1-2,4,6,8,15H,3,5H2,(H,16,17)
InChIKeyMXSUWWROLJUPHS-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.59
Rot. Bonds4

About 5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile

5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile (PubChem CID 84598906) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile
PubChem CID84598906
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCCc2ccc[nH]2)c(Cl)c1
InChIInChI=1S/C12H11ClN4/c13-11-6-9(7-14)8-17-12(11)16-5-3-10-2-1-4-15-10/h1-2,4,6,8,15H,3,5H2,(H,16,17)
InChIKeyMXSUWWROLJUPHS-UHFFFAOYSA-N
XLogP2.59
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile (CID 84598906) is 5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile is N#Cc1cnc(NCCc2ccc[nH]2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile?
The InChIKey is MXSUWWROLJUPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c13-11-6-9(7-14)8-17-12(11)16-5-3-10-2-1-4-15-10/h1-2,4,6,8,15H,3,5H2,(H,16,17).
What are the key properties of 5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile?
5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile has a molecular weight of 246.70 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-(1H-pyrrol-2-yl)ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 84598906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).