3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile

C11H12N4O — CID 106182837

IUPAC3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CNC(=O)C2)c(N)c1
InChIInChI=1S/C11H12N4O/c12-5-7-1-2-10(9(13)3-7)15-8-4-11(16)14-6-8/h1-3,8,15H,4,6,13H2,(H,14,16)
InChIKeyQRIOAXMCVPZAKO-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.44
Rot. Bonds2

About 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile

3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile (PubChem CID 106182837) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
PubChem CID106182837
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CNC(=O)C2)c(N)c1
InChIInChI=1S/C11H12N4O/c12-5-7-1-2-10(9(13)3-7)15-8-4-11(16)14-6-8/h1-3,8,15H,4,6,13H2,(H,14,16)
InChIKeyQRIOAXMCVPZAKO-UHFFFAOYSA-N
XLogP0.44
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(cyclopropylamino)benzonitrile
CID 43517994
2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106182731
3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 18509705
4-(4-amino-2-chloroanilino)pyrrolidin-2-one
CID 106182668
4-(4-amino-2-methylanilino)pyrrolidin-2-one
CID 106183059
ethyl 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzoate
CID 114156991
4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one
CID 114155142
4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrrolidin-2-one
CID 114155126
3-fluoro-5-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106189059
4-(2-amino-5-chloro-4-fluoroanilino)pyrrolidin-2-one
CID 106183056
3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile
CID 64740902
4-(2-amino-4-bromo-5-fluoroanilino)pyrrolidin-2-one
CID 106183031

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile (CID 106182837) is 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile is N#Cc1ccc(NC2CNC(=O)C2)c(N)c1.
What is the InChIKey of 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is QRIOAXMCVPZAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c12-5-7-1-2-10(9(13)3-7)15-8-4-11(16)14-6-8/h1-3,8,15H,4,6,13H2,(H,14,16).
What are the key properties of 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 216.24 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 106182837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).