3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile

C14H13N3O2 — CID 82896590

IUPAC3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2ccccc2=O)c(N)c1
InChIInChI=1S/C14H13N3O2/c15-10-11-4-5-13(12(16)9-11)19-8-7-17-6-2-1-3-14(17)18/h1-6,9H,7-8,16H2
InChIKeyCCIKAMJGRXXRHG-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.38
Rot. Bonds4

About 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile

3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile (PubChem CID 82896590) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile
PubChem CID82896590
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCn2ccccc2=O)c(N)c1
InChIInChI=1S/C14H13N3O2/c15-10-11-4-5-13(12(16)9-11)19-8-7-17-6-2-1-3-14(17)18/h1-6,9H,7-8,16H2
InChIKeyCCIKAMJGRXXRHG-UHFFFAOYSA-N
XLogP1.38
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile?
The IUPAC name of 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile (CID 82896590) is 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile?
The canonical SMILES for 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile is N#Cc1ccc(OCCn2ccccc2=O)c(N)c1.
What is the InChIKey of 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile?
The InChIKey is CCIKAMJGRXXRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-10-11-4-5-13(12(16)9-11)19-8-7-17-6-2-1-3-14(17)18/h1-6,9H,7-8,16H2.
What are the key properties of 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile?
3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzonitrile is sourced from PubChem (CID 82896590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).