3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C15H16N2O — CID 4666203

IUPAC3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(C=C(C#N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C15H16N2O/c1-12-4-6-13(7-5-12)10-14(11-16)15(18)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3
InChIKeyAHUBFLBBLXYBBU-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.52
Rot. Bonds2

About 3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 4666203) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID4666203
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(C=C(C#N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C15H16N2O/c1-12-4-6-13(7-5-12)10-14(11-16)15(18)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3
InChIKeyAHUBFLBBLXYBBU-UHFFFAOYSA-N
XLogP2.52
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126249576
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739643
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
(E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2427260

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 4666203) is 3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is Cc1ccc(C=C(C#N)C(=O)N2CCCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is AHUBFLBBLXYBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-12-4-6-13(7-5-12)10-14(11-16)15(18)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 240.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 4666203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).