1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile

C14H9BrN2O — CID 101492782

IUPAC1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile
SMILESN#CC1C(=O)n2cccc2C1c1ccc(Br)cc1
InChIInChI=1S/C14H9BrN2O/c15-10-5-3-9(4-6-10)13-11(8-16)14(18)17-7-1-2-12(13)17/h1-7,11,13H
InChIKeyAIMNNUQBLXKPNS-UHFFFAOYSA-N
MW301.14 g/mol
LogP3.18
Rot. Bonds1

About 1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile

1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile (PubChem CID 101492782) has the molecular formula C14H9BrN2O and a molecular weight of 301.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile
PubChem CID101492782
Molecular FormulaC14H9BrN2O
Molecular Weight301.14 g/mol
Exact Mass299.99
IUPAC Name1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile
SMILESN#CC1C(=O)n2cccc2C1c1ccc(Br)cc1
InChIInChI=1S/C14H9BrN2O/c15-10-5-3-9(4-6-10)13-11(8-16)14(18)17-7-1-2-12(13)17/h1-7,11,13H
InChIKeyAIMNNUQBLXKPNS-UHFFFAOYSA-N
XLogP3.18
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile?
The IUPAC name of 1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile (CID 101492782) is 1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile is N#CC1C(=O)n2cccc2C1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile?
The InChIKey is AIMNNUQBLXKPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O/c15-10-5-3-9(4-6-10)13-11(8-16)14(18)17-7-1-2-12(13)17/h1-7,11,13H.
What are the key properties of 1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile?
1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile has a molecular weight of 301.14 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-oxo-1,2-dihydropyrrolizine-2-carbonitrile is sourced from PubChem (CID 101492782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).