1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile

C18H15BrN2O — CID 2885882

IUPAC1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile
SMILESN#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O/c19-16-9-7-14(8-10-16)17(22)21-12-4-11-18(21,13-20)15-5-2-1-3-6-15/h1-3,5-10H,4,11-12H2
InChIKeyWETRTPSBTOVHDT-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.10
Rot. Bonds2

About 1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile

1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile (PubChem CID 2885882) has the molecular formula C18H15BrN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile
PubChem CID2885882
Molecular FormulaC18H15BrN2O
Molecular Weight355.24 g/mol
Exact Mass354.04
IUPAC Name1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile
SMILESN#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O/c19-16-9-7-14(8-10-16)17(22)21-12-4-11-18(21,13-20)15-5-2-1-3-6-15/h1-3,5-10H,4,11-12H2
InChIKeyWETRTPSBTOVHDT-UHFFFAOYSA-N
XLogP4.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile (CID 2885882) is 1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile is N#CC1(c2ccccc2)CCCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile?
The InChIKey is WETRTPSBTOVHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O/c19-16-9-7-14(8-10-16)17(22)21-12-4-11-18(21,13-20)15-5-2-1-3-6-15/h1-3,5-10H,4,11-12H2.
What are the key properties of 1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile?
1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile has a molecular weight of 355.24 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 2885882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).