(1-formylpiperidin-4-yl) 2,3-dichlorobenzoate

C13H13Cl2NO3 — CID 75499585

IUPAC(1-formylpiperidin-4-yl) 2,3-dichlorobenzoate
SMILESO=CN1CCC(OC(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C13H13Cl2NO3/c14-11-3-1-2-10(12(11)15)13(18)19-9-4-6-16(8-17)7-5-9/h1-3,8-9H,4-7H2
InChIKeyGAIFCSRCNRDLDS-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.77
Rot. Bonds3

About (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate

(1-formylpiperidin-4-yl) 2,3-dichlorobenzoate (PubChem CID 75499585) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate.

Molecular Properties

Compound Name(1-formylpiperidin-4-yl) 2,3-dichlorobenzoate
PubChem CID75499585
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name(1-formylpiperidin-4-yl) 2,3-dichlorobenzoate
SMILESO=CN1CCC(OC(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C13H13Cl2NO3/c14-11-3-1-2-10(12(11)15)13(18)19-9-4-6-16(8-17)7-5-9/h1-3,8-9H,4-7H2
InChIKeyGAIFCSRCNRDLDS-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate?
The IUPAC name of (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate (CID 75499585) is (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate.
What is the SMILES notation for (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate?
The canonical SMILES for (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate is O=CN1CCC(OC(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate?
The InChIKey is GAIFCSRCNRDLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-11-3-1-2-10(12(11)15)13(18)19-9-4-6-16(8-17)7-5-9/h1-3,8-9H,4-7H2.
What are the key properties of (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate?
(1-formylpiperidin-4-yl) 2,3-dichlorobenzoate has a molecular weight of 302.16 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-formylpiperidin-4-yl) 2,3-dichlorobenzoate is sourced from PubChem (CID 75499585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).