N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C22H17BrN4O2 — CID 155554424

IUPACN-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESN#Cc1c(/N=C/c2ccc(O)cc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIInChI=1S/C22H17BrN4O2/c23-15-5-7-16(8-6-15)26-22(29)21-20(18(12-24)19-2-1-11-27(19)21)25-13-14-3-9-17(28)10-4-14/h3-10,13,28H,1-2,11H2,(H,26,29)/b25-13+
InChIKeyRUYOIFKVHOOUJH-DHRITJCHSA-N
MW449.31 g/mol
LogP4.78
Rot. Bonds4

About N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 155554424) has the molecular formula C22H17BrN4O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID155554424
Molecular FormulaC22H17BrN4O2
Molecular Weight449.31 g/mol
Exact Mass448.05
IUPAC NameN-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESN#Cc1c(/N=C/c2ccc(O)cc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIInChI=1S/C22H17BrN4O2/c23-15-5-7-16(8-6-15)26-22(29)21-20(18(12-24)19-2-1-11-27(19)21)25-13-14-3-9-17(28)10-4-14/h3-10,13,28H,1-2,11H2,(H,26,29)/b25-13+
InChIKeyRUYOIFKVHOOUJH-DHRITJCHSA-N
XLogP4.78
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 155554424) is N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is N#Cc1c(/N=C/c2ccc(O)cc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2.
What is the InChIKey of N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is RUYOIFKVHOOUJH-DHRITJCHSA-N. The full InChI is InChI=1S/C22H17BrN4O2/c23-15-5-7-16(8-6-15)26-22(29)21-20(18(12-24)19-2-1-11-27(19)21)25-13-14-3-9-17(28)10-4-14/h3-10,13,28H,1-2,11H2,(H,26,29)/b25-13+.
What are the key properties of N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 449.31 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 155554424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).