N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C18H16Cl2N4O2 — CID 51042537

IUPACN-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESN#Cc1c(NC(=O)CCCl)c(C(=O)Nc2ccccc2Cl)n2c1CCC2
InChIInChI=1S/C18H16Cl2N4O2/c19-8-7-15(25)23-16-11(10-21)14-6-3-9-24(14)17(16)18(26)22-13-5-2-1-4-12(13)20/h1-2,4-5H,3,6-9H2,(H,22,26)(H,23,25)
InChIKeyGPUVYKRJROLEFC-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.78
Rot. Bonds5

About N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 51042537) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID51042537
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC NameN-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESN#Cc1c(NC(=O)CCCl)c(C(=O)Nc2ccccc2Cl)n2c1CCC2
InChIInChI=1S/C18H16Cl2N4O2/c19-8-7-15(25)23-16-11(10-21)14-6-3-9-24(14)17(16)18(26)22-13-5-2-1-4-12(13)20/h1-2,4-5H,3,6-9H2,(H,22,26)(H,23,25)
InChIKeyGPUVYKRJROLEFC-UHFFFAOYSA-N
XLogP3.78
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 51042537) is N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide is N#Cc1c(NC(=O)CCCl)c(C(=O)Nc2ccccc2Cl)n2c1CCC2.
What is the InChIKey of N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is GPUVYKRJROLEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c19-8-7-15(25)23-16-11(10-21)14-6-3-9-24(14)17(16)18(26)22-13-5-2-1-4-12(13)20/h1-2,4-5H,3,6-9H2,(H,22,26)(H,23,25).
What are the key properties of N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 391.26 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(3-chloropropanoylamino)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 51042537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).