3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile

C12H13ClN4O — CID 107807856

IUPAC3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCN2CCNC2=O)c(Cl)c1
InChIInChI=1S/C12H13ClN4O/c13-10-7-9(8-14)1-2-11(10)15-3-5-17-6-4-16-12(17)18/h1-2,7,15H,3-6H2,(H,16,18)
InChIKeyGOQHAIVWQBBIRX-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.65
Rot. Bonds4

About 3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile

3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile (PubChem CID 107807856) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile
PubChem CID107807856
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCN2CCNC2=O)c(Cl)c1
InChIInChI=1S/C12H13ClN4O/c13-10-7-9(8-14)1-2-11(10)15-3-5-17-6-4-16-12(17)18/h1-2,7,15H,3-6H2,(H,16,18)
InChIKeyGOQHAIVWQBBIRX-UHFFFAOYSA-N
XLogP1.65
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile (CID 107807856) is 3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile is N#Cc1ccc(NCCN2CCNC2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile?
The InChIKey is GOQHAIVWQBBIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-10-7-9(8-14)1-2-11(10)15-3-5-17-6-4-16-12(17)18/h1-2,7,15H,3-6H2,(H,16,18).
What are the key properties of 3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile?
3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile has a molecular weight of 264.72 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]benzonitrile is sourced from PubChem (CID 107807856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).