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

C15H12ClN3O — CID 657738

IUPAC2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILESN#Cc1c(N)c(C(=O)c2ccc(Cl)cc2)n2c1CCC2
InChIInChI=1S/C15H12ClN3O/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
InChIKeyLTVGSHXJQJIDCR-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.77
Rot. Bonds2

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

2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (PubChem CID 657738) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
PubChem CID657738
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILESN#Cc1c(N)c(C(=O)c2ccc(Cl)cc2)n2c1CCC2
InChIInChI=1S/C15H12ClN3O/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
InChIKeyLTVGSHXJQJIDCR-UHFFFAOYSA-N
XLogP2.77
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155534995
6-amino-5-benzoyl-2,3-dihydro-1H-pyrrolizine-7-carbonitrile
CID 741280
2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
CID 750242
Cambridge id 5219749
CID 788158
2-amino-1-cyano-N-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 393842
2-amino-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 393846
N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 45112545
2-[2-(4-benzoylphenyl)propanoylamino]-N-(4-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 45112548
2-amino-N-(2-chlorophenyl)-1-cyano-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 51039262
2-(3-chloropropanoylamino)-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 51039302

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The IUPAC name of 2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (CID 657738) is 2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.
What is the SMILES notation for 2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The canonical SMILES for 2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is N#Cc1c(N)c(C(=O)c2ccc(Cl)cc2)n2c1CCC2.
What is the InChIKey of 2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The InChIKey is LTVGSHXJQJIDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/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-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile has a molecular weight of 285.73 g/mol, XLogP of 2.77, 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-chlorobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is sourced from PubChem (CID 657738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).