2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile

C19H15BrN2O2 — CID 57328366

IUPAC2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile
SMILESC=C1CC(C#N)(c2ccccc2Br)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C19H15BrN2O2/c1-13-11-19(12-21,16-5-3-4-6-17(16)20)22(18(13)23)14-7-9-15(24-2)10-8-14/h3-10H,1,11H2,2H3
InChIKeyYJKJTTORFAFNAJ-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.17
Rot. Bonds3

About 2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile

2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile (PubChem CID 57328366) has the molecular formula C19H15BrN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile
PubChem CID57328366
Molecular FormulaC19H15BrN2O2
Molecular Weight383.25 g/mol
Exact Mass382.03
IUPAC Name2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile
SMILESC=C1CC(C#N)(c2ccccc2Br)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C19H15BrN2O2/c1-13-11-19(12-21,16-5-3-4-6-17(16)20)22(18(13)23)14-7-9-15(24-2)10-8-14/h3-10H,1,11H2,2H3
InChIKeyYJKJTTORFAFNAJ-UHFFFAOYSA-N
XLogP4.17
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-4-methylidene-5-oxo-2-phenylpyrrolidine-2-carbonitrile
CID 57328295
(2S)-2-(4-methoxyphenyl)-5-oxo-1-phenylpyrrolidine-2-carbonitrile
CID 938010
(2R)-1-(4-methoxyphenyl)-5-oxo-2-(2-phenylmethoxyphenyl)pyrrolidine-2-carbonitrile
CID 1214293
[(2R)-2-cyano-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] acetate
CID 101042375
methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate
CID 139093421
4-(2-bromophenyl)-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10958913
[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate
CID 89397450
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one
CID 41022145
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
1,1-bis(4-methoxyphenyl)-3-methylidene-2-phenylisoindole
CID 139396097
(2R,5S)-3-(4-methoxyphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 902536

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile?
The IUPAC name of 2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile (CID 57328366) is 2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile.
What is the SMILES notation for 2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile?
The canonical SMILES for 2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile is C=C1CC(C#N)(c2ccccc2Br)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile?
The InChIKey is YJKJTTORFAFNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2/c1-13-11-19(12-21,16-5-3-4-6-17(16)20)22(18(13)23)14-7-9-15(24-2)10-8-14/h3-10H,1,11H2,2H3.
What are the key properties of 2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile?
2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile has a molecular weight of 383.25 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-(4-methoxyphenyl)-4-methylidene-5-oxopyrrolidine-2-carbonitrile is sourced from PubChem (CID 57328366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).