3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile

C14H16N2O — CID 112697926

IUPAC3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
SMILESCCC1CCN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C14H16N2O/c1-2-11-6-7-16(10-11)14(17)13-5-3-4-12(8-13)9-15/h3-5,8,11H,2,6-7,10H2,1H3
InChIKeySBYDMTAFKZPDHC-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.43
Rot. Bonds2

About 3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile

3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile (PubChem CID 112697926) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
PubChem CID112697926
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
SMILESCCC1CCN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C14H16N2O/c1-2-11-6-7-16(10-11)14(17)13-5-3-4-12(8-13)9-15/h3-5,8,11H,2,6-7,10H2,1H3
InChIKeySBYDMTAFKZPDHC-UHFFFAOYSA-N
XLogP2.43
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 166617874
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60815760
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile?
The IUPAC name of 3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile (CID 112697926) is 3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile is CCC1CCN(C(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile?
The InChIKey is SBYDMTAFKZPDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-2-11-6-7-16(10-11)14(17)13-5-3-4-12(8-13)9-15/h3-5,8,11H,2,6-7,10H2,1H3.
What are the key properties of 3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile?
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile is sourced from PubChem (CID 112697926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).