2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile

C10H6N4O — CID 20723896

IUPAC2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)N(C)C1=O
InChIInChI=1S/C10H6N4O/c1-6-8(5-13)9(7(3-11)4-12)14(2)10(6)15/h1-2H3
InChIKeyOELYFTOGEMBLLY-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.60
Rot. Bonds

About 2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile

2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile (PubChem CID 20723896) has the molecular formula C10H6N4O and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile
PubChem CID20723896
Molecular FormulaC10H6N4O
Molecular Weight198.18 g/mol
Exact Mass198.05
IUPAC Name2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)N(C)C1=O
InChIInChI=1S/C10H6N4O/c1-6-8(5-13)9(7(3-11)4-12)14(2)10(6)15/h1-2H3
InChIKeyOELYFTOGEMBLLY-UHFFFAOYSA-N
XLogP0.60
TPSA91.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nicotinonitrile, 1,2-dihydro-2-oxo-1,4,6-trimethyl-
CID 46479
2-(3-Cyano-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)malononitrile
CID 87248184
5-Fluoro-1,4,6-trimethyl-2-oxopyridine-3-carbonitrile
CID 90143685
2-(1-Allyl-3-cyano-4-methyl-5-oxo-1,5-dihydro-pyrrol-2-ylidene)-malononitrile
CID 129826483
1,5,6-Trimethyl-2-oxopyridine-3-carbonitrile
CID 13433094
1-Methyl-2-oxocyclohepta[b]pyrrole-3-carbonitrile
CID 15078652
1,3,4-Trimethyl-5-propan-2-ylidenepyrrol-2-one
CID 20695518
1-Ethyl-3-cyano-5,6-dimethyl-2-pyridone
CID 22266483
1,3,6-Trimethyl-2-oxopyridine-4-carbonitrile
CID 22890209
5-(Diisocyanomethylidene)-1,3,4-trimethylpyrrol-2-one
CID 54359182
2-(3-Cyano-4-isocyano-1-methyl-5-oxopyrrol-2-ylidene)propanedinitrile
CID 58814564
(2Z)-2-[cyano(isocyano)methylidene]-4-deuterio-1-methyl-5-oxopyrrole-3-carbonitrile
CID 59075986

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile?
The IUPAC name of 2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile (CID 20723896) is 2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)N(C)C1=O.
What is the InChIKey of 2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile?
The InChIKey is OELYFTOGEMBLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O/c1-6-8(5-13)9(7(3-11)4-12)14(2)10(6)15/h1-2H3.
What are the key properties of 2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile?
2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile has a molecular weight of 198.18 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,4-dimethyl-5-oxopyrrol-2-ylidene)propanedinitrile is sourced from PubChem (CID 20723896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).