N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C18H17ClN4O — CID 155534995

IUPACN-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C18H17ClN4O/c1-2-9-21-16-14(11-20)15-4-3-10-23(15)17(16)18(24)22-13-7-5-12(19)6-8-13/h5-9H,2-4,10H2,1H3,(H,22,24)/b21-9+
InChIKeyBREBAPWKZBSKLD-ZVBGSRNCSA-N
MW340.81 g/mol
LogP4.32
Rot. Bonds4

About N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 155534995) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID155534995
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC NameN-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C18H17ClN4O/c1-2-9-21-16-14(11-20)15-4-3-10-23(15)17(16)18(24)22-13-7-5-12(19)6-8-13/h5-9H,2-4,10H2,1H3,(H,22,24)/b21-9+
InChIKeyBREBAPWKZBSKLD-ZVBGSRNCSA-N
XLogP4.32
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 155534995) is N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2.
What is the InChIKey of N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is BREBAPWKZBSKLD-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-2-9-21-16-14(11-20)15-4-3-10-23(15)17(16)18(24)22-13-7-5-12(19)6-8-13/h5-9H,2-4,10H2,1H3,(H,22,24)/b21-9+.
What are the key properties of N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 340.81 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 155534995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).