2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile

C14H9N3O2 — CID 101158664

IUPAC2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile
SMILESCOC1=CC(=C(C#N)C#N)C(=O)N1c1ccccc1
InChIInChI=1S/C14H9N3O2/c1-19-13-7-12(10(8-15)9-16)14(18)17(13)11-5-3-2-4-6-11/h2-7H,1H3
InChIKeyWJEANRIBONHQTB-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.86
Rot. Bonds2

About 2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile

2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile (PubChem CID 101158664) has the molecular formula C14H9N3O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile
PubChem CID101158664
Molecular FormulaC14H9N3O2
Molecular Weight251.25 g/mol
Exact Mass251.07
IUPAC Name2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile
SMILESCOC1=CC(=C(C#N)C#N)C(=O)N1c1ccccc1
InChIInChI=1S/C14H9N3O2/c1-19-13-7-12(10(8-15)9-16)14(18)17(13)11-5-3-2-4-6-11/h2-7H,1H3
InChIKeyWJEANRIBONHQTB-UHFFFAOYSA-N
XLogP1.86
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[bis(methylsulfanyl)methylidene]-5-methoxy-1-(4-methylphenyl)pyrrol-2-one
CID 101158662
3-(2,5-dioxo-1-phenylpyrrol-3-yl)-2-methylprop-2-enenitrile
CID 118897163
1,3-diphenyl-1,3-diazinane-2,4,5,6-tetrone
CID 22323521
2-(3-methylperoxyinden-1-ylidene)propanedinitrile
CID 143158103
methane;1-phenylpyrrole-2,5-dione
CID 174935875
5-methylidene-2,6-dioxo-1,4-diphenylpyridine-3-carbonitrile
CID 23558243
2-(3,4-diphenyl-1,3-thiazol-2-ylidene)propanedinitrile
CID 15697421
2-[5-cyano-6-imino-4-(4-methoxyphenyl)-1-phenyl-3H-pyridin-2-ylidene]propanedinitrile
CID 4247796
(1R,3aS,6aR)-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarbonitrile
CID 101249053
methylarsonic acid;2-phenylisoindole-1,3-dione
CID 162087395
methyl 2-(2,4,5-trioxo-3-phenylimidazolidin-1-yl)acetate
CID 131843957
4-methoxy-2-oxo-1-phenylpyridine-3-carbonitrile
CID 134852331

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile?
The IUPAC name of 2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile (CID 101158664) is 2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile is COC1=CC(=C(C#N)C#N)C(=O)N1c1ccccc1.
What is the InChIKey of 2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile?
The InChIKey is WJEANRIBONHQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2/c1-19-13-7-12(10(8-15)9-16)14(18)17(13)11-5-3-2-4-6-11/h2-7H,1H3.
What are the key properties of 2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile?
2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile has a molecular weight of 251.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-oxo-1-phenylpyrrol-3-ylidene)propanedinitrile is sourced from PubChem (CID 101158664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).