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

Related Compounds

1H-Pyrimido(5,4-a)pyrrolizin-4(5H)-one, 6,7-dihydro-9-benzoyl-
CID 135463984
2-Amino-3-benzoyl-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 759944
N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155534995
1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155545512
1-cyano-N-(4-methylphenyl)-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155564403
4-(4-fluorophenyl)-2,5-dioxo-3,7,8,9-tetrahydro-1H-[1,4]diazepino[5,6-b]pyrrolizine-10-carbonitrile
CID 164608771
6-amino-5-benzoyl-2,3-dihydro-1H-pyrrolizine-7-carbonitrile
CID 741280
2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
CID 750242
6-amino-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-7-carbonitrile
CID 657738
Cambridge id 5219749
CID 788158
2-amino-1-cyano-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 393842
2-amino-1-cyano-N-(p-tolyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 393843

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).