3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile

C11H13N3 — CID 124512100

IUPAC3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(N[C@@H]2CCNC2)c1
InChIInChI=1S/C11H13N3/c12-7-9-2-1-3-10(6-9)14-11-4-5-13-8-11/h1-3,6,11,13-14H,4-5,8H2/t11-/m1/s1
InChIKeyFXQNFRQRCQUFOE-LLVKDONJSA-N
MW187.25 g/mol
LogP1.33
Rot. Bonds2

About 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile

3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 124512100) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
PubChem CID124512100
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(N[C@@H]2CCNC2)c1
InChIInChI=1S/C11H13N3/c12-7-9-2-1-3-10(6-9)14-11-4-5-13-8-11/h1-3,6,11,13-14H,4-5,8H2/t11-/m1/s1
InChIKeyFXQNFRQRCQUFOE-LLVKDONJSA-N
XLogP1.33
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile (CID 124512100) is 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile is N#Cc1cccc(N[C@@H]2CCNC2)c1.
What is the InChIKey of 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is FXQNFRQRCQUFOE-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13N3/c12-7-9-2-1-3-10(6-9)14-11-4-5-13-8-11/h1-3,6,11,13-14H,4-5,8H2/t11-/m1/s1.
What are the key properties of 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile?
3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 187.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 124512100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).