4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile

C12H14N4O — CID 19350880

IUPAC4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(N)c(CN2CCC(N)C2=O)c1
InChIInChI=1S/C12H14N4O/c13-6-8-1-2-10(14)9(5-8)7-16-4-3-11(15)12(16)17/h1-2,5,11H,3-4,7,14-15H2
InChIKeyOJCCNYQDVRXBEX-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.20
Rot. Bonds2

About 4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile

4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 19350880) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile
PubChem CID19350880
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(N)c(CN2CCC(N)C2=O)c1
InChIInChI=1S/C12H14N4O/c13-6-8-1-2-10(14)9(5-8)7-16-4-3-11(15)12(16)17/h1-2,5,11H,3-4,7,14-15H2
InChIKeyOJCCNYQDVRXBEX-UHFFFAOYSA-N
XLogP0.20
TPSA96.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile (CID 19350880) is 4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile is N#Cc1ccc(N)c(CN2CCC(N)C2=O)c1.
What is the InChIKey of 4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is OJCCNYQDVRXBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-6-8-1-2-10(14)9(5-8)7-16-4-3-11(15)12(16)17/h1-2,5,11H,3-4,7,14-15H2.
What are the key properties of 4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile?
4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 230.27 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3-amino-2-oxopyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 19350880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).