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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Related Compounds

(2-bromophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489817
4-Benzyl-1-(4-bromobenzoyl)piperidine
CID 984595
1-(2-Bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile
CID 2886128
1-(2-Bromobenzoyl)-2-phenylpyrrolidine-2-carboxamide
CID 3144332
4-bromo-N-(3-chloropropyl)-N-[cyano(phenyl)methyl]benzamide
CID 4267862
3,4-Dibromo-N-methyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548221
4-Bromo-2,N-dimethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548225
4-Bromo-N-cyclopropylmethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548236
4-Bromo-N-isobutyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548238
2-Benzoyl-4-bromo-1-methylisoquinoline-1-carbonitrile
CID 23640933
4-bromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride
CID 45259478
(4-Benzyl-piperazin-1-yl)-(4-bromo-phenyl)-methanone
CID 1098620

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).