3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile

C14H10N2O2 — CID 118897163

IUPAC3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile
SMILESCC(C#N)=CC1=CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C14H10N2O2/c1-10(9-15)7-11-8-13(17)16(14(11)18)12-5-3-2-4-6-12/h2-8H,1H3
InChIKeyZDYQHORAPSTZNE-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.96
Rot. Bonds2

About 3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile

3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile (PubChem CID 118897163) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile
PubChem CID118897163
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile
SMILESCC(C#N)=CC1=CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C14H10N2O2/c1-10(9-15)7-11-8-13(17)16(14(11)18)12-5-3-2-4-6-12/h2-8H,1H3
InChIKeyZDYQHORAPSTZNE-UHFFFAOYSA-N
XLogP1.96
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-[(Z)-2-cyanoprop-1-enyl]phenyl]-2-methylprop-2-enenitrile
CID 70973413
3-(3-oxobutyl)-1-phenylpyrrole-2,5-dione
CID 72723250
2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile
CID 101158664
(Z)-3-(4-hydroxyphenyl)-2-methylprop-2-enenitrile
CID 131354585
2-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54235115
3-(4-fluorophenyl)-2-methylprop-2-enenitrile
CID 4610546
methane;1-phenylpyrrole-2,5-dione
CID 174935875
4-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-ethylbut-2-enoic acid
CID 70408221
2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472
(Z)-3-(4-hydroxy-3-methylphenyl)-2-methylprop-2-enenitrile
CID 89222772
3-(benzenesulfinyl)-1-phenylpyrrole-2,5-dione
CID 11109260
(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
CID 15568417

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile?
The IUPAC name of 3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile (CID 118897163) is 3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile?
The canonical SMILES for 3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile is CC(C#N)=CC1=CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile?
The InChIKey is ZDYQHORAPSTZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c1-10(9-15)7-11-8-13(17)16(14(11)18)12-5-3-2-4-6-12/h2-8H,1H3.
What are the key properties of 3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile?
3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile has a molecular weight of 238.25 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 118897163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).