3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile

C16H18N2O — CID 166223257

IUPAC3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCC1CCN(C(=O)/C=C/c2cccc(C#N)c2)C1C
InChIInChI=1S/C16H18N2O/c1-12-8-9-18(13(12)2)16(19)7-6-14-4-3-5-15(10-14)11-17/h3-7,10,12-13H,8-9H2,1-2H3/b7-6+
InChIKeyNKMLRVOMFZJKBE-VOTSOKGWSA-N
MW254.33 g/mol
LogP2.83
Rot. Bonds2

About 3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile

3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 166223257) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID166223257
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCC1CCN(C(=O)/C=C/c2cccc(C#N)c2)C1C
InChIInChI=1S/C16H18N2O/c1-12-8-9-18(13(12)2)16(19)7-6-14-4-3-5-15(10-14)11-17/h3-7,10,12-13H,8-9H2,1-2H3/b7-6+
InChIKeyNKMLRVOMFZJKBE-VOTSOKGWSA-N
XLogP2.83
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]pyrrolidine-2-carboxamide
CID 166204501
3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 166227116
3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 74875632
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide
CID 78864161
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 22077720
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate
CID 70287832
3-methyl-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 102775794
3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102738505
3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75479750

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile (CID 166223257) is 3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile is CC1CCN(C(=O)/C=C/c2cccc(C#N)c2)C1C.
What is the InChIKey of 3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is NKMLRVOMFZJKBE-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18N2O/c1-12-8-9-18(13(12)2)16(19)7-6-14-4-3-5-15(10-14)11-17/h3-7,10,12-13H,8-9H2,1-2H3/b7-6+.
What are the key properties of 3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 254.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 166223257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).