4-(4-cyanoanilino)oxane-4-carboxylic acid

C13H14N2O3 — CID 78969349

IUPAC4-(4-cyanoanilino)oxane-4-carboxylic acid
SMILESN#Cc1ccc(NC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C13H14N2O3/c14-9-10-1-3-11(4-2-10)15-13(12(16)17)5-7-18-8-6-13/h1-4,15H,5-8H2,(H,16,17)
InChIKeyRVRNJYTVFQIGDQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.60
Rot. Bonds3

About 4-(4-cyanoanilino)oxane-4-carboxylic acid

4-(4-cyanoanilino)oxane-4-carboxylic acid (PubChem CID 78969349) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(4-cyanoanilino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyanoanilino)oxane-4-carboxylic acid
PubChem CID78969349
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-(4-cyanoanilino)oxane-4-carboxylic acid
SMILESN#Cc1ccc(NC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C13H14N2O3/c14-9-10-1-3-11(4-2-10)15-13(12(16)17)5-7-18-8-6-13/h1-4,15H,5-8H2,(H,16,17)
InChIKeyRVRNJYTVFQIGDQ-UHFFFAOYSA-N
XLogP1.60
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-cyanoanilino)oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-cyanoanilino)cyclopropane-1-carboxylic acid
CID 65451444
4-[(4-cyanophenyl)sulfonylamino]oxane-4-carboxylic acid
CID 115291922
4-(4-methylanilino)oxepane-4-carboxylic acid
CID 65079627
4-(4-methylsulfonylanilino)oxane-4-carboxylic acid
CID 78969434
4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235
4-[(2-cyano-3-pyridinyl)amino]oxane-4-carboxylic acid
CID 113280253
4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
4-[(5-cyanopyrazin-2-yl)amino]oxane-4-carboxylic acid
CID 115292176
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
N-(4-cyanophenyl)morpholine-4-carboxamide
CID 4984315
4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 104717405

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanoanilino)oxane-4-carboxylic acid?
The IUPAC name of 4-(4-cyanoanilino)oxane-4-carboxylic acid (CID 78969349) is 4-(4-cyanoanilino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-cyanoanilino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4-cyanoanilino)oxane-4-carboxylic acid is N#Cc1ccc(NC2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-(4-cyanoanilino)oxane-4-carboxylic acid?
The InChIKey is RVRNJYTVFQIGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-9-10-1-3-11(4-2-10)15-13(12(16)17)5-7-18-8-6-13/h1-4,15H,5-8H2,(H,16,17).
What are the key properties of 4-(4-cyanoanilino)oxane-4-carboxylic acid?
4-(4-cyanoanilino)oxane-4-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanoanilino)oxane-4-carboxylic acid is sourced from PubChem (CID 78969349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).