N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide

C17H14ClN3O2 — CID 872979

IUPACN-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide
SMILESN#Cc1c(NC(=O)CCl)c(C(=O)c2ccccc2)n2c1CCC2
InChIInChI=1S/C17H14ClN3O2/c18-9-14(22)20-15-12(10-19)13-7-4-8-21(13)16(15)17(23)11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2,(H,20,22)
InChIKeyONCXYOTVJLUZDH-UHFFFAOYSA-N
MW327.77 g/mol
LogP2.71
Rot. Bonds4

About N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide

N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide (PubChem CID 872979) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide
PubChem CID872979
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC NameN-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide
SMILESN#Cc1c(NC(=O)CCl)c(C(=O)c2ccccc2)n2c1CCC2
InChIInChI=1S/C17H14ClN3O2/c18-9-14(22)20-15-12(10-19)13-7-4-8-21(13)16(15)17(23)11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2,(H,20,22)
InChIKeyONCXYOTVJLUZDH-UHFFFAOYSA-N
XLogP2.71
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide 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 N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide?
The IUPAC name of N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide (CID 872979) is N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide.
What is the SMILES notation for N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide?
The canonical SMILES for N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide is N#Cc1c(NC(=O)CCl)c(C(=O)c2ccccc2)n2c1CCC2.
What is the InChIKey of N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide?
The InChIKey is ONCXYOTVJLUZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-9-14(22)20-15-12(10-19)13-7-4-8-21(13)16(15)17(23)11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2,(H,20,22).
What are the key properties of N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide?
N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide has a molecular weight of 327.77 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoyl-1-cyano-6,7-dihydro-5H-pyrrolizin-2-yl)-2-chloroacetamide is sourced from PubChem (CID 872979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).