2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile

C13H12N4O — CID 13355676

IUPAC2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C(=O)CNC2CC2)cc(C#N)c1N
InChIInChI=1S/C13H12N4O/c14-5-9-3-8(4-10(6-15)13(9)16)12(18)7-17-11-1-2-11/h3-4,11,17H,1-2,7,16H2
InChIKeyKNBUWDVAVRUYDV-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.95
Rot. Bonds4

About 2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile

2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile (PubChem CID 13355676) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile
PubChem CID13355676
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C(=O)CNC2CC2)cc(C#N)c1N
InChIInChI=1S/C13H12N4O/c14-5-9-3-8(4-10(6-15)13(9)16)12(18)7-17-11-1-2-11/h3-4,11,17H,1-2,7,16H2
InChIKeyKNBUWDVAVRUYDV-UHFFFAOYSA-N
XLogP0.95
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile (CID 13355676) is 2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C(=O)CNC2CC2)cc(C#N)c1N.
What is the InChIKey of 2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile?
The InChIKey is KNBUWDVAVRUYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-5-9-3-8(4-10(6-15)13(9)16)12(18)7-17-11-1-2-11/h3-4,11,17H,1-2,7,16H2.
What are the key properties of 2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile?
2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile has a molecular weight of 240.27 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(cyclopropylamino)acetyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 13355676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).