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

C12H13N3O2 — CID 114281510

IUPAC5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile
SMILESN#Cc1cc(N)ccc1OCC1CCC(=O)N1
InChIInChI=1S/C12H13N3O2/c13-6-8-5-9(14)1-3-11(8)17-7-10-2-4-12(16)15-10/h1,3,5,10H,2,4,7,14H2,(H,15,16)
InChIKeyJKCWPEFKAXZCFS-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.80
Rot. Bonds3

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

5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile (PubChem CID 114281510) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile
PubChem CID114281510
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile
SMILESN#Cc1cc(N)ccc1OCC1CCC(=O)N1
InChIInChI=1S/C12H13N3O2/c13-6-8-5-9(14)1-3-11(8)17-7-10-2-4-12(16)15-10/h1,3,5,10H,2,4,7,14H2,(H,15,16)
InChIKeyJKCWPEFKAXZCFS-UHFFFAOYSA-N
XLogP0.80
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-amino-2-methylphenoxy)methyl]pyrrolidin-2-one
CID 107530708
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one
CID 114281537
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one
CID 114281552
5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
5-[[4-(aminomethyl)phenoxy]methyl]pyrrolidin-2-one
CID 107530711
5-amino-2-(5-hydroxypentoxy)benzonitrile
CID 62227075
5-amino-2-(pyrimidin-2-ylmethoxy)benzonitrile
CID 55108435
5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile
CID 114578692
5-amino-2-[(4-iodophenyl)methoxy]benzonitrile
CID 65499926

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile?
The IUPAC name of 5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile (CID 114281510) is 5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile?
The canonical SMILES for 5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile is N#Cc1cc(N)ccc1OCC1CCC(=O)N1.
What is the InChIKey of 5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile?
The InChIKey is JKCWPEFKAXZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-6-8-5-9(14)1-3-11(8)17-7-10-2-4-12(16)15-10/h1,3,5,10H,2,4,7,14H2,(H,15,16).
What are the key properties of 5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile?
5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile has a molecular weight of 231.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-oxopyrrolidin-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 114281510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).