3-(2-formylpyrrolidine-1-carbonyl)benzonitrile

C13H12N2O2 — CID 146357937

IUPAC3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC2C=O)c1
InChIInChI=1S/C13H12N2O2/c14-8-10-3-1-4-11(7-10)13(17)15-6-2-5-12(15)9-16/h1,3-4,7,9,12H,2,5-6H2
InChIKeyOGSCKOPBIGTXBE-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.36
Rot. Bonds2

About 3-(2-formylpyrrolidine-1-carbonyl)benzonitrile

3-(2-formylpyrrolidine-1-carbonyl)benzonitrile (PubChem CID 146357937) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(2-formylpyrrolidine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
PubChem CID146357937
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC2C=O)c1
InChIInChI=1S/C13H12N2O2/c14-8-10-3-1-4-11(7-10)13(17)15-6-2-5-12(15)9-16/h1,3-4,7,9,12H,2,5-6H2
InChIKeyOGSCKOPBIGTXBE-UHFFFAOYSA-N
XLogP1.36
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197
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
3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
(2R)-1-(3-cyanobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
CID 95196179
1-[3-(4-hydroxyphenyl)benzoyl]pyrrolidine-2-carbaldehyde
CID 146357901
3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 47176526
3-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 51926331
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177

Frequently Asked Questions

What is the IUPAC name of 3-(2-formylpyrrolidine-1-carbonyl)benzonitrile?
The IUPAC name of 3-(2-formylpyrrolidine-1-carbonyl)benzonitrile (CID 146357937) is 3-(2-formylpyrrolidine-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(2-formylpyrrolidine-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(2-formylpyrrolidine-1-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2CCCC2C=O)c1.
What is the InChIKey of 3-(2-formylpyrrolidine-1-carbonyl)benzonitrile?
The InChIKey is OGSCKOPBIGTXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-8-10-3-1-4-11(7-10)13(17)15-6-2-5-12(15)9-16/h1,3-4,7,9,12H,2,5-6H2.
What are the key properties of 3-(2-formylpyrrolidine-1-carbonyl)benzonitrile?
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formylpyrrolidine-1-carbonyl)benzonitrile is sourced from PubChem (CID 146357937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).