3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile

C16H15N3O — CID 47176526

IUPAC3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC2c2ccc[nH]2)c1
InChIInChI=1S/C16H15N3O/c17-11-12-4-1-5-13(10-12)16(20)19-9-3-7-15(19)14-6-2-8-18-14/h1-2,4-6,8,10,15,18H,3,7,9H2
InChIKeyOJQRJCZXBARPNJ-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.86
Rot. Bonds2

About 3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile

3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 47176526) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID47176526
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC2c2ccc[nH]2)c1
InChIInChI=1S/C16H15N3O/c17-11-12-4-1-5-13(10-12)16(20)19-9-3-7-15(19)14-6-2-8-18-14/h1-2,4-6,8,10,15,18H,3,7,9H2
InChIKeyOJQRJCZXBARPNJ-UHFFFAOYSA-N
XLogP2.86
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromophenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 47176415
3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
1H-indol-5-yl-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 63717325
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197
3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
CID 129397847
3-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 51926331
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105
3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 129428393
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
1-[5-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]propan-1-one
CID 97025098

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile (CID 47176526) is 3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCC2c2ccc[nH]2)c1.
What is the InChIKey of 3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is OJQRJCZXBARPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c17-11-12-4-1-5-13(10-12)16(20)19-9-3-7-15(19)14-6-2-8-18-14/h1-2,4-6,8,10,15,18H,3,7,9H2.
What are the key properties of 3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile?
3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 265.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 47176526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).