3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile

C10H10ClN3 — CID 86708596

IUPAC3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile
SMILESN#Cc1cc(N)c(Cl)c(C2CNC2)c1
InChIInChI=1S/C10H10ClN3/c11-10-8(7-4-14-5-7)1-6(3-12)2-9(10)13/h1-2,7,14H,4-5,13H2
InChIKeyGDWQCASOSBRDAO-UHFFFAOYSA-N
MW207.66 g/mol
LogP1.48
Rot. Bonds1

About 3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile

3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile (PubChem CID 86708596) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile
PubChem CID86708596
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile
SMILESN#Cc1cc(N)c(Cl)c(C2CNC2)c1
InChIInChI=1S/C10H10ClN3/c11-10-8(7-4-14-5-7)1-6(3-12)2-9(10)13/h1-2,7,14H,4-5,13H2
InChIKeyGDWQCASOSBRDAO-UHFFFAOYSA-N
XLogP1.48
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile?
The IUPAC name of 3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile (CID 86708596) is 3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile.
What is the SMILES notation for 3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile?
The canonical SMILES for 3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile is N#Cc1cc(N)c(Cl)c(C2CNC2)c1.
What is the InChIKey of 3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile?
The InChIKey is GDWQCASOSBRDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c11-10-8(7-4-14-5-7)1-6(3-12)2-9(10)13/h1-2,7,14H,4-5,13H2.
What are the key properties of 3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile?
3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile has a molecular weight of 207.66 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile is sourced from PubChem (CID 86708596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).