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

C22H17BrN4O — CID 155523362

IUPAC2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESN#Cc1c(/N=C/c2ccccc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIInChI=1S/C22H17BrN4O/c23-16-8-10-17(11-9-16)26-22(28)21-20(25-14-15-5-2-1-3-6-15)18(13-24)19-7-4-12-27(19)21/h1-3,5-6,8-11,14H,4,7,12H2,(H,26,28)/b25-14+
InChIKeyGJDCXYCPFAYSCH-AFUMVMLFSA-N
MW433.31 g/mol
LogP5.07
Rot. Bonds4

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

2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 155523362) has the molecular formula C22H17BrN4O and a molecular weight of 433.31 g/mol. Its IUPAC name is 2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID155523362
Molecular FormulaC22H17BrN4O
Molecular Weight433.31 g/mol
Exact Mass432.06
IUPAC Name2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESN#Cc1c(/N=C/c2ccccc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIInChI=1S/C22H17BrN4O/c23-16-8-10-17(11-9-16)26-22(28)21-20(25-14-15-5-2-1-3-6-15)18(13-24)19-7-4-12-27(19)21/h1-3,5-6,8-11,14H,4,7,12H2,(H,26,28)/b25-14+
InChIKeyGJDCXYCPFAYSCH-AFUMVMLFSA-N
XLogP5.07
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.07
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 2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 155523362) is 2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide is N#Cc1c(/N=C/c2ccccc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2.
What is the InChIKey of 2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is GJDCXYCPFAYSCH-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H17BrN4O/c23-16-8-10-17(11-9-16)26-22(28)21-20(25-14-15-5-2-1-3-6-15)18(13-24)19-7-4-12-27(19)21/h1-3,5-6,8-11,14H,4,7,12H2,(H,26,28)/b25-14+.
What are the key properties of 2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 433.31 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 155523362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).