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

C11H12N4O — CID 106182731

IUPAC2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1cccc(NC2CNC(=O)C2)c1N
InChIInChI=1S/C11H12N4O/c12-5-7-2-1-3-9(11(7)13)15-8-4-10(16)14-6-8/h1-3,8,15H,4,6,13H2,(H,14,16)
InChIKeyYZDDSNLKGATDDA-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.44
Rot. Bonds2

About 2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile

2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile (PubChem CID 106182731) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
PubChem CID106182731
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1cccc(NC2CNC(=O)C2)c1N
InChIInChI=1S/C11H12N4O/c12-5-7-2-1-3-9(11(7)13)15-8-4-10(16)14-6-8/h1-3,8,15H,4,6,13H2,(H,14,16)
InChIKeyYZDDSNLKGATDDA-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

2-fluoro-6-[[(3S)-5-oxopyrrolidin-3-yl]amino]benzonitrile
CID 129413694
3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106182837
2-amino-3-[(4-methylcyclohexyl)amino]benzonitrile
CID 104716184
5-(2-amino-3-chloroanilino)piperidin-2-one
CID 104834553
2-amino-3-[(6-oxopiperidin-3-yl)amino]benzenesulfonamide
CID 112674906
4-(4-amino-2-methylanilino)pyrrolidin-2-one
CID 106183059
4-[(8-aminoquinolin-4-yl)amino]pyrrolidin-2-one
CID 106182802
2-[(2,5-dioxopyrrolidin-3-yl)amino]benzonitrile
CID 43637695
4-(4-amino-2-chloroanilino)pyrrolidin-2-one
CID 106182668
4-(4-amino-2-bromo-5-methylanilino)pyrrolidin-2-one
CID 106183183
3-cyano-N-(5-oxopyrrolidin-3-yl)benzamide
CID 71789109
3-cyano-N-[(3R)-5-oxopyrrolidin-3-yl]benzamide
CID 95985010

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile (CID 106182731) is 2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile is N#Cc1cccc(NC2CNC(=O)C2)c1N.
What is the InChIKey of 2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is YZDDSNLKGATDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c12-5-7-2-1-3-9(11(7)13)15-8-4-10(16)14-6-8/h1-3,8,15H,4,6,13H2,(H,14,16).
What are the key properties of 2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile?
2-amino-3-[(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 2-amino-3-[(5-oxopyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 106182731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).