2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

C15H12BrN3O — CID 750242

IUPAC2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILESN#Cc1c(N)c(C(=O)c2ccc(Br)cc2)n2c1CCC2
InChIInChI=1S/C15H12BrN3O/c16-10-5-3-9(4-6-10)15(20)14-13(18)11(8-17)12-2-1-7-19(12)14/h3-6H,1-2,7,18H2
InChIKeyJLSCORITCOMFAE-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.88
Rot. Bonds2

About 2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (PubChem CID 750242) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
PubChem CID750242
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILESN#Cc1c(N)c(C(=O)c2ccc(Br)cc2)n2c1CCC2
InChIInChI=1S/C15H12BrN3O/c16-10-5-3-9(4-6-10)15(20)14-13(18)11(8-17)12-2-1-7-19(12)14/h3-6H,1-2,7,18H2
InChIKeyJLSCORITCOMFAE-UHFFFAOYSA-N
XLogP2.88
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenyl-1H-pyrrol-3-yl]-N,N-dimethylimidoformamide
CID 2836475
2-Amino-3-benzoyl-5,6,7,8-tetrahydroindolizine-1-carbonitrile
CID 759944
N-(5-benzoyl-7-cyano-2,3-dihydro-1H-pyrrolizin-6-yl)-2-chloroacetamide
CID 872979
2-(benzylideneamino)-N-(4-bromophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155523362
N-(4-bromophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155527652
N-(4-bromophenyl)-1-cyano-2-(3-methylbutylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155569262
6-amino-5-benzoyl-2,3-dihydro-1H-pyrrolizine-7-carbonitrile
CID 741280
6-amino-5-(4-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-7-carbonitrile
CID 657738
2-[2-(4-bromophenyl)-2-oxoethyl]-1-oxo-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carbonitrile
CID 659700
5-acetyl-4-amino-1-(4-bromophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 659884
Cambridge id 5219749
CID 788158
2-amino-1-cyano-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 393842

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The IUPAC name of 2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (CID 750242) is 2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.
What is the SMILES notation for 2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The canonical SMILES for 2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is N#Cc1c(N)c(C(=O)c2ccc(Br)cc2)n2c1CCC2.
What is the InChIKey of 2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The InChIKey is JLSCORITCOMFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-10-5-3-9(4-6-10)15(20)14-13(18)11(8-17)12-2-1-7-19(12)14/h3-6H,1-2,7,18H2.
What are the key properties of 2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile has a molecular weight of 330.19 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is sourced from PubChem (CID 750242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).