3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid

C15H14N2O4 — CID 166759684

IUPAC3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid
SMILESN#Cc1cc(OC2CN(C(=O)O)C2)cc2c1CC(C=O)C2
InChIInChI=1S/C15H14N2O4/c16-5-11-4-12(21-13-6-17(7-13)15(19)20)3-10-1-9(8-18)2-14(10)11/h3-4,8-9,13H,1-2,6-7H2,(H,19,20)
InChIKeyKFYZEDSBVCCHPM-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.21
Rot. Bonds3

About 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid

3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid (PubChem CID 166759684) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid
PubChem CID166759684
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid
SMILESN#Cc1cc(OC2CN(C(=O)O)C2)cc2c1CC(C=O)C2
InChIInChI=1S/C15H14N2O4/c16-5-11-4-12(21-13-6-17(7-13)15(19)20)3-10-1-9(8-18)2-14(10)11/h3-4,8-9,13H,1-2,6-7H2,(H,19,20)
InChIKeyKFYZEDSBVCCHPM-UHFFFAOYSA-N
XLogP1.21
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid?
The IUPAC name of 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid (CID 166759684) is 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid is N#Cc1cc(OC2CN(C(=O)O)C2)cc2c1CC(C=O)C2.
What is the InChIKey of 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid?
The InChIKey is KFYZEDSBVCCHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c16-5-11-4-12(21-13-6-17(7-13)15(19)20)3-10-1-9(8-18)2-14(10)11/h3-4,8-9,13H,1-2,6-7H2,(H,19,20).
What are the key properties of 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid?
3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid is sourced from PubChem (CID 166759684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).